CL-278474 - ≥98% , CAS No.58125-33-0

CAS: 58125-33-0 Cat. No.: C416691 Summenformel: C₁₆H₂₁N₃OS Molekulargewicht: 303.42

GRADE & PURITY ≥98%

Synonyms

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-piperidinyl)acetamide | N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-1-piperidineacetamide | BDBM49159 | SCHEMBL8289546 | N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-piperidino-acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

ATP-utilizing enzyme inhibitory activity

Product description：

OfHex1-IN-2 (compound I-79) is a potent β-N-acetylhexosaminidase OfHex1 inhibitor. OfHex1-IN-2 can be used in control of insect.

Specifications

Synonyme

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-piperidinyl)acetamide | N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-1-piperidineacetamide | BDBM49159 | SCHEMBL8289546 | N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-piperidino-acetamide

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

• ALogP: 2.922
• hba_count: 1
• HBD-Zahl: 1
• Rotationsfähige Bindung: 3

Namen und Kennungen

• Pubchem Sid: 488191190
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191190
• Kanonisches Lächeln: C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C#N
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperidin-1-ylacetamide
• InChIKey: XXURZILITLKWSP-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3OS/c17-10-13-12-6-2-3-7-14(12)21-16(13)18-15(20)11-19-8-4-1-5-9-19/h1-9,11H2,(H,18,20)
• Isomere SMILES: C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C#N
• Molekulargewicht: 303.42
• Reaxy-Rn: 1656709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1656709&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-arylamides Piperidines Thiophenes Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - N-arylamide - Piperidine - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Zugehörige Ziele (menschlich)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 303.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 303.141 Da
• Monoisotopic Mass: 303.141 Da
• Topological Polar Surface Area: 84.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 58125-33-0, the molecular formula is C16H21N3OS, and the molecular weight is 303.42 g/mol. InChIKey XXURZILITLKWSP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.