4-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)piperidine-1-carboxamide , CAS No.478256-76-7

CAS: 478256-76-7 Cat. No.: B999900 Molecular Weight: 351.47 PubChem CID: 1429793

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)NC(=O)N2CCC(CC2)C3=NC4=CC=CC=C4S3
• IUPAC Name: 4-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
• InChIKey: LRJXNYNXUJLCMF-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3OS/c1-14-5-4-6-16(13-14)21-20(24)23-11-9-15(10-12-23)19-22-17-7-2-3-8-18(17)25-19/h2-8,13,15H,9-12H2,1H3,(H,21,24)
• Isomeric SMILES: CC1=CC(=CC=C1)NC(=O)N2CCC(CC2)C3=NC4=CC=CC=C4S3
• PubChem CID: 1429793
• Molecular Weight: 351.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Piperidinecarboxamides Benzothiazoles Toluenes Thiazoles Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - 1,3-benzothiazole - 1-piperidinecarboxamide - Piperidinecarboxamide - Toluene - Piperidine - Azole - Thiazole - Heteroaromatic compound - Carbonic acid derivative - Urea - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Chemical and Physical Properties

• Molecular Weight: 351.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 351.141 Da
• Monoisotopic Mass: 351.141 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 466.000
• 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