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

C24H24ClN3O3S — CID 11698476

IUPAC3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C24H24ClN3O3S/c1-15-21(32-23(27-15)17-7-9-19(25)10-8-17)22(29)26-13-16-4-3-11-28(14-16)20-6-2-5-18(12-20)24(30)31/h2,5-10,12,16H,3-4,11,13-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyGKPPMMTUGMWNMR-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.12
Rot. Bonds6

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

3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid (PubChem CID 11698476) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid
PubChem CID11698476
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C24H24ClN3O3S/c1-15-21(32-23(27-15)17-7-9-19(25)10-8-17)22(29)26-13-16-4-3-11-28(14-16)20-6-2-5-18(12-20)24(30)31/h2,5-10,12,16H,3-4,11,13-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyGKPPMMTUGMWNMR-UHFFFAOYSA-N
XLogP5.12
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.12
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-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid (CID 11698476) is 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid?
The InChIKey is GKPPMMTUGMWNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-15-21(32-23(27-15)17-7-9-19(25)10-8-17)22(29)26-13-16-4-3-11-28(14-16)20-6-2-5-18(12-20)24(30)31/h2,5-10,12,16H,3-4,11,13-14H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid?
3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid has a molecular weight of 469.99 g/mol, XLogP of 5.12, 6 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-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 11698476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).