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

C23H22ClN3O3S — CID 57392629

IUPAC3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)18-9-2-3-10-19(18)24)21(28)26-16-7-5-11-27(13-16)17-8-4-6-15(12-17)23(29)30/h2-4,6,8-10,12,16H,5,7,11,13H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyOXKKXYLAWRXVOF-INIZCTEOSA-N
MW455.97 g/mol
LogP4.87
Rot. Bonds5

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

3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (PubChem CID 57392629) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
PubChem CID57392629
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)18-9-2-3-10-19(18)24)21(28)26-16-7-5-11-27(13-16)17-8-4-6-15(12-17)23(29)30/h2-4,6,8-10,12,16H,5,7,11,13H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyOXKKXYLAWRXVOF-INIZCTEOSA-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 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (CID 57392629) is 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The InChIKey is OXKKXYLAWRXVOF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)18-9-2-3-10-19(18)24)21(28)26-16-7-5-11-27(13-16)17-8-4-6-15(12-17)23(29)30/h2-4,6,8-10,12,16H,5,7,11,13H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1.
What are the key properties of 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
3-[(3S)-3-[[2-(2-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 3-[(3S)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57392629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).