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

C24H25N3O4S — CID 57401312

IUPAC3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIInChI=1S/C24H25N3O4S/c1-15-21(32-23(25-15)16-8-10-20(31-2)11-9-16)22(28)26-18-6-4-12-27(14-18)19-7-3-5-17(13-19)24(29)30/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyDQMRQCMKXUDKJF-SFHVURJKSA-N
MW451.55 g/mol
LogP4.22
Rot. Bonds6

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

3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (PubChem CID 57401312) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
PubChem CID57401312
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIInChI=1S/C24H25N3O4S/c1-15-21(32-23(25-15)16-8-10-20(31-2)11-9-16)22(28)26-18-6-4-12-27(14-18)19-7-3-5-17(13-19)24(29)30/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyDQMRQCMKXUDKJF-SFHVURJKSA-N
XLogP4.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (CID 57401312) is 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid is COc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1.
What is the InChIKey of 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The InChIKey is DQMRQCMKXUDKJF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-15-21(32-23(25-15)16-8-10-20(31-2)11-9-16)22(28)26-18-6-4-12-27(14-18)19-7-3-5-17(13-19)24(29)30/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3,(H,26,28)(H,29,30)/t18-/m0/s1.
What are the key properties of 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid has a molecular weight of 451.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57401312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).