ent-Lurasidone Hydrochloride , CAS No.44210114

CAS: 44210114 Cat. No.: E1017455 Molecular Weight: 492.700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O
• IUPAC Name: 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• InChIKey: PQXKDMSYBGKCJA-UHFFFAOYSA-N
• INCHI: 1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2
• Molecular Weight: 492.700

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: Aromatic monoterpenoids Isoindolones Benzothiazoles Dialkylarylamines N-alkylpiperazines Aminothiazoles Benzenoids Pyrrolidine-2-ones Imidolactams N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Heteroaromatic compounds Amino acids and derivatives Lactams Trialkylamines Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Monoterpenoid - Aromatic monoterpenoid - Norbornane monoterpenoid - Isoindolone - 1,2-benzothiazole - Isoindoline - Isoindole or derivatives - Dialkylarylamine - N-alkylpiperazine - N-alkylpyrrolidine - Imidolactam - 2-pyrrolidone - 1,2-thiazolamine - Carboxylic acid imide, n-substituted - Pyrrolidone - Benzenoid - Azole - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Thiazole - Pyrrolidine - Lactam - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - 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: 492.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 492.256 Da
• Monoisotopic Mass: 492.256 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 804.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1