2-phenyl-4-(phenylsulfonyl)-N-(pyridin-3-ylmethyl)-1,3-oxazol-5-amine , CAS No.380575-74-6

CAS: 380575-74-6 Cat. No.: P934522 Peso molecular: 391.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NC(=C(O2)NCC3=CN=CC=C3)S(=O)(=O)C4=CC=CC=C4
• IUPAC Name: 4-(benzenesulfonyl)-2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazol-5-amine
• InChIKey: OEJAHZUNEPRVCN-UHFFFAOYSA-N
• INCHI: 1S/C21H17N3O3S/c25-28(26,18-11-5-2-6-12-18)21-20(23-15-16-8-7-13-22-14-16)27-19(24-21)17-9-3-1-4-10-17/h1-14,23H,15H2
• Peso molecular: 391.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Benzenesulfonyl compounds 2,4,5-trisubstituted oxazoles Secondary alkylarylamines Pyridines and derivatives Sulfones Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzenesulfonyl group - 2,4,5-trisubstituted 1,3-oxazole - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Sulfonyl - Sulfone - Secondary amine - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl 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: 391.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 391.099 Da
• Monoisotopic Mass: 391.099 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 582.000
• 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