4-(4-benzylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine , CAS No.406201-36-3

CAS: 406201-36-3 Cat. No.: B960591 Molecular Weight: 350.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=C(C1)SC3=NC=NC(=C23)N4CCN(CC4)CC5=CC=CC=C5
• IUPAC Name: 12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
• InChIKey: PGUNLHPDPRSDGV-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4S/c1-2-5-15(6-3-1)13-23-9-11-24(12-10-23)19-18-16-7-4-8-17(16)25-20(18)22-14-21-19/h1-3,5-6,14H,4,7-13H2
• Molecular Weight: 350.500

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: Thienopyrimidines Phenylmethylamines Dialkylarylamines Benzylamines N-alkylpiperazines Aralkylamines Aminopyrimidines and derivatives Imidolactams Thiophenes Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Thienopyrimidine - Benzylamine - Phenylmethylamine - Dialkylarylamine - Aminopyrimidine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic nitrogen 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: 350.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 350.157 Da
• Monoisotopic Mass: 350.157 Da
• Topological Polar Surface Area: 60.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 447.000
• 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