N-(isoxazol-3-yl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide - ≥98% , CAS No.620571-57-5

CAS: 620571-57-5 Cat. No.: N946158 Molecular Weight: 341.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)NC2=NOC=C2)S(=O)(=O)C3=CC=CS3
• IUPAC Name: N-(1,2-oxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
• InChIKey: JCLCCSLHNSDJPH-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O4S2/c17-13(14-11-5-8-20-15-11)10-3-6-16(7-4-10)22(18,19)12-2-1-9-21-12/h1-2,5,8-10H,3-4,6-7H2,(H,14,15,17)
• Molecular Weight: 341.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: N-arylamides Organosulfonamides Imidolactams Thiophenes Sulfonyls Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxamide - N-arylamide - Imidolactam - Organosulfonic acid amide - Azole - Isoxazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiophene - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional 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: 341.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 341.05 Da
• Monoisotopic Mass: 341.05 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 500.000
• 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