10-[3-[4-(2-Hydroxyethyl)piperazinyl]propyl]-2-trifluoromethylphenothiazine dihydrochloride , CAS No.1254-47-3

CAS: 1254-47-3 Cat. No.: H991528 PubChem CID: 6602611

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO.Cl
• IUPAC Name: 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol;hydrochloride
• InChIKey: CUXQPMGPJPHNFO-UHFFFAOYSA-N
• INCHI: 1S/C22H26F3N3OS.ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;/h1-2,4-7,16,29H,3,8-15H2;1H
• Isomeric SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO.Cl
• Alternate CAS: 146-56-5
• PubChem CID: 6602611
• NSC Number: 62323
• MeSH Entry Terms: Flufenazin;Fluphenazine;Fluphenazine Hydrochloride;Hydrochloride, Fluphenazine;Lyogen;Prolixin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers N-alkylpiperazines 1,4-thiazines Benzenoids Trialkylamines 1,2-aminoalcohols Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic chloride salts Organic zwitterions Organofluorides Alkyl fluorides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Aryl thioether - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - Para-thiazine - 1,4-diazinane - Piperazine - Benzenoid - 1,2-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Alkanolamine - Thioether - Organic chloride salt - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic zwitterion - Amine - Alkyl halide - Alkyl fluoride - Organic salt - Hydrocarbon derivative - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• 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: 474.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 473.152 Da
• Monoisotopic Mass: 473.152 Da
• Topological Polar Surface Area: 55.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 544.000
• 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: 2

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