(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile , CAS No.1164514-27-5

CAS: 1164514-27-5 Cat. No.: E945068 Molecular Weight: 404.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)/C=C(\C#N)/C4=NC5=CC=CC=C5S4
• IUPAC Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
• InChIKey: BQPBTSDVGARJHD-SAPNQHFASA-N
• INCHI: 1S/C22H20N4O2S/c23-12-17(22-24-18-3-1-2-4-21(18)29-22)14-26-9-7-25(8-10-26)13-16-5-6-19-20(11-16)28-15-27-19/h1-6,11,14H,7-10,13,15H2/b17-14+
• Molecular Weight: 404.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzodioxoles N-alkylpiperazines Aralkylamines Benzenoids Thiazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Nitriles Enamines Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 1,3-benzothiazole - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Nitrile - Carbonitrile - Enamine - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 404.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 404.131 Da
• Monoisotopic Mass: 404.131 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 656.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1