CL-278474 - ≥98% , CAS No.58125-33-0

CAS: 58125-33-0 Cat. No.: C416691 Peso molecular: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

• ALogP: 2.922
• hba_count: 1
• Recuento HBD: 1
• Enlace rotable: 3

Nombres e identificadores

• Pubchem Sid: 488191190
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191190
• Sonrisas canónicas: 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)
• Isómeros SMILES: C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C#N
• Peso molecular: 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
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 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