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

C23H22ClN3O3S — CID 57392586

IUPAC3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1NC(=O)C1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H22ClN3O3S/c1-14-21(31-22(25-14)15-7-9-18(24)10-8-15)26-20(28)17-5-3-11-27(13-17)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,26,28)(H,29,30)
InChIKeyMOAVTGJGMQFEFN-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.33
Rot. Bonds5

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

3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid (PubChem CID 57392586) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid
PubChem CID57392586
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1NC(=O)C1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H22ClN3O3S/c1-14-21(31-22(25-14)15-7-9-18(24)10-8-15)26-20(28)17-5-3-11-27(13-17)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,26,28)(H,29,30)
InChIKeyMOAVTGJGMQFEFN-UHFFFAOYSA-N
XLogP5.33
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid (CID 57392586) is 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1NC(=O)C1CCCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid?
The InChIKey is MOAVTGJGMQFEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14-21(31-22(25-14)15-7-9-18(24)10-8-15)26-20(28)17-5-3-11-27(13-17)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid?
3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid has a molecular weight of 455.97 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57392586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).