3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid

C16H18FN3O2S — CID 164879214

IUPAC3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
SMILESCc1nsc(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C16H18FN3O2S/c1-10-15(11(2)23-18-10)20-7-5-19(6-8-20)14-9-12(16(21)22)3-4-13(14)17/h3-4,9H,5-8H2,1-2H3,(H,21,22)
InChIKeyFYTRTXLORPVGJM-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.92
Rot. Bonds3

About 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid

3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid (PubChem CID 164879214) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
PubChem CID164879214
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
SMILESCc1nsc(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C16H18FN3O2S/c1-10-15(11(2)23-18-10)20-7-5-19(6-8-20)14-9-12(16(21)22)3-4-13(14)17/h3-4,9H,5-8H2,1-2H3,(H,21,22)
InChIKeyFYTRTXLORPVGJM-UHFFFAOYSA-N
XLogP2.92
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]benzoic acid
CID 164879152
3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluoro-N'-hydrazinylbenzenecarboximidamide
CID 164879176
4-[4-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]-3,5-dimethyl-1,2-thiazole
CID 164879153
3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
CID 64680605
4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634
3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
CID 79694414
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane
CID 176573365
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
(3,4-difluorophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506426
3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid
CID 61326992
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid (CID 164879214) is 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid is Cc1nsc(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid?
The InChIKey is FYTRTXLORPVGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-10-15(11(2)23-18-10)20-7-5-19(6-8-20)14-9-12(16(21)22)3-4-13(14)17/h3-4,9H,5-8H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid?
3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 164879214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).