4,6-Dimethyl-2-(thiazol-2-ylcarbamoylmethylsulfanyl)-nicotinamide , CAS No.402954-39-6

CAS: 402954-39-6 Cat. No.: D975586 Molecular Weight: 322.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=C1C(=O)N)SCC(=O)NC2=NC=CS2)C
• IUPAC Name: 4,6-dimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxamide
• InChIKey: UMTVRCDEVHQKNY-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4O2S2/c1-7-5-8(2)16-12(10(7)11(14)19)21-6-9(18)17-13-15-3-4-20-13/h3-5H,6H2,1-2H3,(H2,14,19)(H,15,17,18)
• Molecular Weight: 322.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: N-arylamides Methylpyridines Alkylarylthioethers Vinylogous thioesters Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Aryl thioether - N-arylamide - Methylpyridine - Alkylarylthioether - Vinylogous thioester - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide 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: 322.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 322.056 Da
• Monoisotopic Mass: 322.056 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 396.000
• 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