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carphenazine , CAS No.2622-30-2
Basic Description
Synonyms
CARFENAZINE [WHO-DD] | EINECS 220-072-9 | Q5045786 | HY-A0211 | 1-Propanone, 1-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-10H-phenothiazin-2-yl]- | MFCD00866712 | Carfenazine | Carphenazine | NCGC00181121-01 | Oprea1_747021 | CARPHENAZINE [MI] | Car
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazines
Subclass
Phenothiazines
Intermediate Tree Nodes
Not available
Direct Parent
Phenothiazines
Alternative Parents
Alkyldiarylamines Diarylthioethers Aryl alkyl ketones N-alkylpiperazines Benzenoids 1,4-thiazines Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenothiazine - Alkyldiarylamine - Diarylthioether - Aryl thioether - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Aryl ketone - N-alkylpiperazine - Para-thiazine - 1,4-diazinane - Piperazine - Benzenoid - 1,2-aminoalcohol - Ketone - Tertiary amine - Tertiary aliphatic amine - Thioether - Alkanolamine - Azacycle - Hydrocarbon derivative - Primary alcohol - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Alcohol - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
INCHI
InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
InChIKey
XZSMZRXAEFNJCU-UHFFFAOYSA-N
Smiles
CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO
Isomeric SMILES
CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO
PubChem CID
18104
Molecular Weight
425.59
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
425.600 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
8
Exact Mass
425.214 Da
Monoisotopic Mass
425.214 Da
Topological Polar Surface Area
72.300 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
555.000
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
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