WAY-639621 - 10mM in DMSO , CAS No.794582-71-1

CAS: 794582-71-1 Cat. No.: W426014 Molecular Weight: 327.42 PubChem CID: 2443231

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

anti-Tuberculosis activity

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 3.23
• HBD Count: 1
• Rotatable Bond: 5

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)SCC(=O)NC2=NC(=CS2)C3=CC=CC=N3
• IUPAC Name: 2-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
• InChIKey: FEKFKURUDDXFPS-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3OS2/c20-15(11-21-12-6-2-1-3-7-12)19-16-18-14(10-22-16)13-8-4-5-9-17-13/h1-10H,11H2,(H,18,19,20)
• Isomeric SMILES: C1=CC=C(C=C1)SCC(=O)NC2=NC(=CS2)C3=CC=CC=N3
• PubChem CID: 2443231
• Molecular Weight: 327.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Thiophenol ethers Alkylarylthioethers 2,4-disubstituted thiazoles Pyridines and derivatives Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - N-arylamide - Thiophenol ether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 327.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 327.05 Da
• Monoisotopic Mass: 327.05 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 363.000
• 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