{3-Chloro-4-[4-(2-thienylcarbonyl)piperazin-1-yl]phenyl}amine , CAS No.690960-62-4

CAS: 690960-62-4 Cat. No.: C1018913 PubChem CID: 934932

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=C(C=C(C=C2)N)Cl)C(=O)C3=CC=CS3
• IUPAC Name: [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
• InChIKey: BNSGONYNVPTQMP-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClN3OS/c16-12-10-11(17)3-4-13(12)18-5-7-19(8-6-18)15(20)14-2-1-9-21-14/h1-4,9-10H,5-8,17H2
• Isomeric SMILES: C1CN(CCN1C2=C(C=C(C=C2)N)Cl)C(=O)C3=CC=CS3
• PubChem CID: 934932

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Thiophene carboxamides 2-heteroaryl carboxamides Aniline and substituted anilines Dialkylarylamines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 2-heteroaryl carboxamide - Tertiary aliphatic/aromatic amine - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Primary amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 321.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 321.07 Da
• Monoisotopic Mass: 321.07 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 376.000
• 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