4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid

C23H22ClN3O3S — CID 57390810

IUPAC4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)15-4-8-17(24)9-5-15)21(28)26-18-3-2-12-27(13-18)19-10-6-16(7-11-19)23(29)30/h4-11,18H,2-3,12-13H2,1H3,(H,26,28)(H,29,30)
InChIKeyBGLKZWJZFRTBQC-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.87
Rot. Bonds5

About 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid

4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (PubChem CID 57390810) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
PubChem CID57390810
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)15-4-8-17(24)9-5-15)21(28)26-18-3-2-12-27(13-18)19-10-6-16(7-11-19)23(29)30/h4-11,18H,2-3,12-13H2,1H3,(H,26,28)(H,29,30)
InChIKeyBGLKZWJZFRTBQC-UHFFFAOYSA-N
XLogP4.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (CID 57390810) is 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The InChIKey is BGLKZWJZFRTBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)15-4-8-17(24)9-5-15)21(28)26-18-3-2-12-27(13-18)19-10-6-16(7-11-19)23(29)30/h4-11,18H,2-3,12-13H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid has a molecular weight of 455.97 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57390810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).