7-Chloro-4-methyl-2-piperazin-1-yl-1,3-benzothiazole , CAS No.941869-94-9

CAS: 941869-94-9 Cat. No.: C1254880 PubChem CID: 42281682

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C2C(=C(C=C1)Cl)SC(=N2)N3CCNCC3
• IUPAC Name: 7-chloro-4-methyl-2-piperazin-1-yl-1,3-benzothiazole
• InChIKey: HZWVLFMXHKIWDI-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClN3S/c1-8-2-3-9(13)11-10(8)15-12(17-11)16-6-4-14-5-7-16/h2-3,14H,4-7H2,1H3
• Isómeros SMILES: CC1=C2C(=C(C=C1)Cl)SC(=N2)N3CCNCC3
• PubChem CID: 42281682

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzothiazoles Dialkylarylamines Benzenoids Aryl chlorides 2-amino-1,3-thiazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 1,3-benzothiazole - Dialkylarylamine - 1,3-thiazol-2-amine - Benzenoid - Aryl chloride - Aryl halide - Heteroaromatic compound - Thiazole - Azole - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Amine - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 267.780 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 267.06 Da
• Monoisotopic Mass: 267.06 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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