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2-(4-(2-(Trifluoromethyl)benzoyl)piperazin-1-yl)thiazole-5-carboxylic acid - ≥95%, high purity , CAS No.916888-64-7
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Not available
Direct Parent
N-arylpiperazines
Alternative Parents
Trifluoromethylbenzenes Benzamides Thiazolecarboxylic acids and derivatives Dialkylarylamines Benzoyl derivatives 2,5-disubstituted thiazoles 2-amino-1,3-thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Alkyl fluorides Hydrocarbon derivatives Organofluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
N-arylpiperazine - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - 2,5-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Azole - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxamide group - Azacycle - Carboxylic acid - Carboxylic acid derivative - Alkyl halide - Organohalogen compound - Organofluoride - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteromonocyclic 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.
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
2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
INCHI
InChI=1S/C16H14F3N3O3S/c17-16(18,19)11-4-2-1-3-10(11)13(23)21-5-7-22(8-6-21)15-20-9-12(26-15)14(24)25/h1-4,9H,5-8H2,(H,24,25)
InChIKey
PHZDRQUKVAZUCA-UHFFFAOYSA-N
Smiles
C1CN(CCN1C2=NC=C(S2)C(=O)O)C(=O)C3=CC=CC=C3C(F)(F)F
Isomeric SMILES
C1CN(CCN1C2=NC=C(S2)C(=O)O)C(=O)C3=CC=CC=C3C(F)(F)F
PubChem CID
45487280
Molecular Weight
385.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
385.400 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
3
Exact Mass
385.071 Da
Monoisotopic Mass
385.071 Da
Topological Polar Surface Area
102.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
541.000
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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