N-[5-(3-chlorobenzyl)-1,3-thiazol-2-yl]-2-methylpropanamide , CAS No.476292-50-9

CAS: 476292-50-9 Cat. No.: N934169 Peso molecular: 294.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)C(=O)NC1=NC=C(S1)CC2=CC(=CC=C2)Cl
• IUPAC Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
• InChIKey: CKHJLSHEMPEUMJ-UHFFFAOYSA-N
• INCHI: 1S/C14H15ClN2OS/c1-9(2)13(18)17-14-16-8-12(19-14)7-10-4-3-5-11(15)6-10/h3-6,8-9H,7H2,1-2H3,(H,16,17,18)
• Peso molecular: 294.800

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: Chlorobenzenes 2,5-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylamide - 2,5-disubstituted 1,3-thiazole - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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

Propiedades químicas y físicas

• Peso molecular: 294.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 294.059 Da
• Monoisotopic Mass: 294.059 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 314.000
• 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