CL-278474 - ≥98% , CAS No.58125-33-0

CAS: 58125-33-0 Cat. No.: C416691 Molecular Weight: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 2.922
• hba_count: 1
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 488191190
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191190
• Canonical Smiles: 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)
• Isomeric SMILES: C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)C#N
• Molecular Weight: 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
    • Class 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
• Class: 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
• Description: 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

Associated Targets(Human)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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