5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid

C15H13F3N4O3S — CID 66584270

IUPAC5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C15H13F3N4O3S/c16-15(17,18)10-4-2-1-3-9(10)12(23)21-5-7-22(8-6-21)14-20-19-11(26-14)13(24)25/h1-4H,5-8H2,(H,24,25)
InChIKeyGVOGUDFZLUZUMZ-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.22
Rot. Bonds3

About 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid

5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid (PubChem CID 66584270) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid
PubChem CID66584270
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC Name5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C15H13F3N4O3S/c16-15(17,18)10-4-2-1-3-9(10)12(23)21-5-7-22(8-6-21)14-20-19-11(26-14)13(24)25/h1-4H,5-8H2,(H,24,25)
InChIKeyGVOGUDFZLUZUMZ-UHFFFAOYSA-N
XLogP2.22
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-(4-(2-(Trifluoromethyl)benzoyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 30864947
N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 10157738
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL][1,3,4]thiadiazole-2-carboxylic acid butylamide
CID 11517830
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]-[1,3,4]thiadiazole-2-carboxylic acid heptylamide
CID 11540301
(4-[1,3,4]Thiadiazol-2-ylpiperazin-1-YL)(2-trifluoromethylphenyl)methanone
CID 11559214
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]-[1,3,4]thiadiazole-2-carboxylic acid ethyl ester
CID 11582388
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]-[1,3,4]thiadiazole-2-carboxylic acid octylamide
CID 11591372
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]-[1,3,4]thiadiazole-2-carboxylic acid (2-cyclopropylethyl)amide
CID 11604870
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]-[1,3,4]thiadiazole-2-carboxylic acid (3-cyclopropylpropyl)amide
CID 11612447
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]-[1,3,4]thiadiazole-2-carboxylic acid hexylamide
CID 11612494
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]-[1,3,4]thiadiazole-2-carboxylic acid (3,3-dimethylbutyl)amide
CID 11612495
5-[4-(2-Trifluoromethylbenzoyl)piperazin-1-YL]-[1,3,4]thiadiazole-2-carboxylic acid pentylamide
CID 11633885

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid?
The IUPAC name of 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid (CID 66584270) is 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid?
The canonical SMILES for 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid is O=C(O)c1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid?
The InChIKey is GVOGUDFZLUZUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c16-15(17,18)10-4-2-1-3-9(10)12(23)21-5-7-22(8-6-21)14-20-19-11(26-14)13(24)25/h1-4H,5-8H2,(H,24,25).
What are the key properties of 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid?
5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid is sourced from PubChem (CID 66584270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).