Piperidine, 1-[(5-nitrobenzo[b]thien-2-yl)carbonyl]- , CAS No.97528-67-1

CAS: 97528-67-1 Cat. No.: P1007290 Peso molecular: 290.340

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)C(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]
• IUPAC Name: (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
• InChIKey: PKKSUEDZEGWZIG-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O3S/c17-14(15-6-2-1-3-7-15)13-9-10-8-11(16(18)19)4-5-12(10)20-13/h4-5,8-9H,1-3,6-7H2
• Peso molecular: 290.340

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: 1-benzothiophenes Thiophene carboxamides 2,3,5-trisubstituted thiophenes 2-heteroaryl carboxamides Nitroaromatic compounds Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiophene - N-acyl-piperidine - 1-benzothiophene - 2-heteroaryl carboxamide - Nitroaromatic compound - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Benzenoid - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Organic nitro compound - Carboxamide group - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 290.340 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 290.073 Da
• Monoisotopic Mass: 290.073 Da
• Topological Polar Surface Area: 94.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 392.000
• 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