N-(4-methylphenyl)-5-piperidin-3-yl-1,3,4-thiadiazole-2-carboxamide , CAS No.1217862-62-8

CAS: 1217862-62-8 Cat. No.: N947922 PubChem CID: 46318359

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NC(=O)C2=NN=C(S2)C3CCCNC3
• IUPAC Name: N-(4-methylphenyl)-5-piperidin-3-yl-1,3,4-thiadiazole-2-carboxamide
• InChIKey: CYJYJVJNVVPBFL-UHFFFAOYSA-N
• INCHI: 1S/C15H18N4OS/c1-10-4-6-12(7-5-10)17-13(20)15-19-18-14(21-15)11-3-2-8-16-9-11/h4-7,11,16H,2-3,8-9H2,1H3,(H,17,20)
• Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)C2=NN=C(S2)C3CCCNC3
• Alternate CAS: 1217862-62-8
• PubChem CID: 46318359

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: 2-heteroaryl carboxamides Toluenes Aralkylamines Piperidines Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 2-heteroaryl carboxamide - Aralkylamine - Toluene - Piperidine - Azole - Heteroaromatic compound - Thiadiazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, 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

Chemical and Physical Properties

• Molecular Weight: 302.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 302.12 Da
• Monoisotopic Mass: 302.12 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 360.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1