2-[4-(4-Nitrobenzyl)piperazino]-1,3-benzothiazole , CAS No.478076-98-1

CAS: 478076-98-1 Cat. No.: N988259 Molecular Weight: 354.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=C(C=C2)[N+](=O)[O-])C3=NC4=CC=CC=C4S3
• IUPAC Name: 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
• InChIKey: JZRMQNWNCVZXKE-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O2S/c23-22(24)15-7-5-14(6-8-15)13-20-9-11-21(12-10-20)18-19-16-3-1-2-4-17(16)25-18/h1-8H,9-13H2
• Molecular Weight: 354.400

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 Nitrobenzenes Benzylamines Phenylmethylamines Dialkylarylamines Nitroaromatic compounds Aralkylamines N-alkylpiperazines 2-amino-1,3-thiazoles Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 1,3-benzothiazole - Nitrobenzene - Nitroaromatic compound - Benzylamine - Phenylmethylamine - Dialkylarylamine - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Tertiary aliphatic amine - C-nitro compound - Tertiary amine - Organic nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - 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: 354.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 354.115 Da
• Monoisotopic Mass: 354.115 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• 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