N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-phenylbutanamide , CAS No.492434-44-3

CAS: 492434-44-3 Cat. No.: N937977 Peso molecular: 287.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC1C2=NN=C(S2)NC(=O)CCCC3=CC=CC=C3
• IUPAC Name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-phenylbutanamide
• InChIKey: WCCPNLGFEVXLCI-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3OS/c19-13(8-4-7-11-5-2-1-3-6-11)16-15-18-17-14(20-15)12-9-10-12/h1-3,5-6,12H,4,7-10H2,(H,16,18,19)
• Peso molecular: 287.400

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: Fatty amides Benzene and substituted derivatives Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylamide - Monocyclic benzene moiety - Fatty amide - Benzenoid - Fatty acyl - Azole - Thiadiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxygen 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: 287.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 287.109 Da
• Monoisotopic Mass: 287.109 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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