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

C23H23N3O3S — CID 57390812

IUPAC3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccccc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H23N3O3S/c1-15-20(30-22(24-15)16-7-3-2-4-8-16)21(27)25-18-10-6-12-26(14-18)19-11-5-9-17(13-19)23(28)29/h2-5,7-9,11,13,18H,6,10,12,14H2,1H3,(H,25,27)(H,28,29)/t18-/m0/s1
InChIKeyXIPHUDHACZTKJC-SFHVURJKSA-N
MW421.52 g/mol
LogP4.22
Rot. Bonds5

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

3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid (PubChem CID 57390812) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid
PubChem CID57390812
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid
SMILESCc1nc(-c2ccccc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C23H23N3O3S/c1-15-20(30-22(24-15)16-7-3-2-4-8-16)21(27)25-18-10-6-12-26(14-18)19-11-5-9-17(13-19)23(28)29/h2-5,7-9,11,13,18H,6,10,12,14H2,1H3,(H,25,27)(H,28,29)/t18-/m0/s1
InChIKeyXIPHUDHACZTKJC-SFHVURJKSA-N
XLogP4.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid (CID 57390812) is 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid is Cc1nc(-c2ccccc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid?
The InChIKey is XIPHUDHACZTKJC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-20(30-22(24-15)16-7-3-2-4-8-16)21(27)25-18-10-6-12-26(14-18)19-11-5-9-17(13-19)23(28)29/h2-5,7-9,11,13,18H,6,10,12,14H2,1H3,(H,25,27)(H,28,29)/t18-/m0/s1.
What are the key properties of 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid?
3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid has a molecular weight of 421.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57390812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).