4-methyl-N-(piperidin-4-yl)-1,3-thiazole-5-carboxamide - ≥95% , CAS No.1094477-20-9

CAS: 1094477-20-9 Cat. No.: M981961 Molecular Weight: 225.310 EC Number: 987-034-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(SC=N1)C(=O)NC2CCNCC2
• IUPAC Name: 4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide
• InChIKey: NRJRPCAXGQMXOO-UHFFFAOYSA-N
• INCHI: 1S/C10H15N3OS/c1-7-9(15-6-12-7)10(14)13-8-2-4-11-5-3-8/h6,8,11H,2-5H2,1H3,(H,13,14)
• Molecular Weight: 225.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles
        • Level5 Thiazolecarboxylic acids and derivatives
          • Level6 Thiazolecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Thiazolecarboxylic acids and derivatives
• Direct Parent: Thiazolecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides 4,5-disubstituted thiazoles Piperidines 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: 2-heteroaryl carboxamide - Thiazolecarboxamide - 4,5-disubstituted 1,3-thiazole - Piperidine - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide 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: 225.310 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 225.094 Da
• Monoisotopic Mass: 225.094 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 231.000
• 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