WAY-655978 - ≥98% , CAS No.692869-98-0

CAS: 692869-98-0 Cat. No.: W418267 Formula: C₁₆H₁₂ClN₃OS Peso molecolare: 329.80398 PubChem CID: 4800925

GRADE & PURITY ≥98%

Storage

Room temperature

Panoramica

inhibitor of ROCK, ERK, GSK, and AGC protein kinases

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Proprietà del prodotto

• ALogP: 3.107
• Conteggio HBD: 1
• Legame rotabile: 4

Nomi e identificatori

• Pubchem Sid: 488195008
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195008
• Sorrisi canonici: C1=CC=C(C(=C1)CC(=O)NC2=NC(=CS2)C3=CC=NC=C3)Cl
• IUPAC Name: 2-(2-chlorophenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
• InChIKey: MFGRJJFHPIQYGH-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClN3OS/c17-13-4-2-1-3-12(13)9-15(21)20-16-19-14(10-22-16)11-5-7-18-8-6-11/h1-8,10H,9H2,(H,19,20,21)
• Isomeri SMILES: C1=CC=C(C(=C1)CC(=O)NC2=NC(=CS2)C3=CC=NC=C3)Cl
• PubChem CID: 4800925
• Peso molecolare: 329.80398

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: N-arylamides Chlorobenzenes 2,4-disubstituted thiazoles Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylacetamide - N-arylamide - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 329.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 329.039 Da
• Monoisotopic Mass: 329.039 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 378.000
• 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