[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone , CAS No.460993-41-3

CAS: 460993-41-3 Cat. No.: B955503 Molecular Weight: 287.38 PubChem CID: 647620

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC1C(=O)N2CCN(CC2)C3=NC4=CC=CC=C4S3
• IUPAC Name: [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
• InChIKey: GRVAHMOZXORQJO-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3OS/c19-14(11-5-6-11)17-7-9-18(10-8-17)15-16-12-3-1-2-4-13(12)20-15/h1-4,11H,5-10H2
• Isomeric SMILES: C1CC1C(=O)N2CCN(CC2)C3=NC4=CC=CC=C4S3
• PubChem CID: 647620
• Molecular Weight: 287.38

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: N-arylpiperazines
• Alternative Parents: Benzothiazoles Dialkylarylamines Cyclopropanecarboxylic acids and derivatives Benzenoids 2-amino-1,3-thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 1,3-benzothiazole - Dialkylarylamine - Cyclopropanecarboxylic acid or derivatives - Benzenoid - 1,3-thiazol-2-amine - Azole - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 287.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 287.109 Da
• Monoisotopic Mass: 287.109 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 379.000
• 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