(4-Aminopiperidin-1-yl)(thiophen-2-yl)methanone - ≥95% , CAS No.886497-83-2

CAS: 886497-83-2 Cat. No.: A1364951 Molecular Weight: 210.3 PubChem CID: 4778219

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1N)C(=O)C2=CC=CS2
• IUPAC Name: (4-aminopiperidin-1-yl)-thiophen-2-ylmethanone
• InChIKey: ZSOZXVDAAMDHHK-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2OS/c11-8-3-5-12(6-4-8)10(13)9-2-1-7-14-9/h1-2,7-8H,3-6,11H2
• Isomeric SMILES: C1CN(CCC1N)C(=O)C2=CC=CS2
• PubChem CID: 4778219
• Molecular Weight: 210.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Thiophene carboxamides 2-heteroaryl carboxamides Aminopiperidines Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 4-aminopiperidine - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 210.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 210.083 Da
• Monoisotopic Mass: 210.083 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• 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