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

CAS: 794582-71-1 Cat. No.: W426014 Peso molecular: 327.42 PubChem CID: 2443231

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

anti-Tuberculosis activity

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Propiedades del producto

• ALogP: 3.23
• Recuento HBD: 1
• Enlace rotable: 5

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: C1=CC=C(C=C1)SCC(=O)NC2=NC(=CS2)C3=CC=CC=N3
• PubChem CID: 2443231
• Peso molecular: 327.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

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