3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid

C24H25ClN2O2S — CID 57394350

IUPAC3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1CCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C24H25ClN2O2S/c1-16-22(30-23(26-16)18-8-10-20(25)11-9-18)12-7-17-4-3-13-27(15-17)21-6-2-5-19(14-21)24(28)29/h2,5-6,8-11,14,17H,3-4,7,12-13,15H2,1H3,(H,28,29)
InChIKeyOFOQPLMAAIZWAR-UHFFFAOYSA-N
MW441.00 g/mol
LogP6.32
Rot. Bonds6

About 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid

3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid (PubChem CID 57394350) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid
PubChem CID57394350
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1CCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C24H25ClN2O2S/c1-16-22(30-23(26-16)18-8-10-20(25)11-9-18)12-7-17-4-3-13-27(15-17)21-6-2-5-19(14-21)24(28)29/h2,5-6,8-11,14,17H,3-4,7,12-13,15H2,1H3,(H,28,29)
InChIKeyOFOQPLMAAIZWAR-UHFFFAOYSA-N
XLogP6.32
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid (CID 57394350) is 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1CCC1CCCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid?
The InChIKey is OFOQPLMAAIZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-16-22(30-23(26-16)18-8-10-20(25)11-9-18)12-7-17-4-3-13-27(15-17)21-6-2-5-19(14-21)24(28)29/h2,5-6,8-11,14,17H,3-4,7,12-13,15H2,1H3,(H,28,29).
What are the key properties of 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid?
3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid has a molecular weight of 441.00 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57394350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).