Piperazine, 1-benzoyl-4-(2-thienylcarbonyl)- , CAS No.333757-03-2

CAS: 333757-03-2 Cat. No.: P1005665 Peso molecular: 300.38 PubChem CID: 717195

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CS3
• IUPAC Name: phenyl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
• InChIKey: VJMRAARTSGOIAK-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O2S/c19-15(13-5-2-1-3-6-13)17-8-10-18(11-9-17)16(20)14-7-4-12-21-14/h1-7,12H,8-11H2
• Isómeros SMILES: C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CS3
• PubChem CID: 717195
• Peso molecular: 300.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Thiophene carboxamides Benzoyl derivatives 2-heteroaryl carboxamides Piperazines Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - 2-heteroaryl carboxamide - Benzoyl - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 1,4-diazinane - Piperazine - Thiophene - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 300.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 300.093 Da
• Monoisotopic Mass: 300.093 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 388.000
• 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