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

C24H25N3O3S — CID 57396101

IUPAC3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIInChI=1S/C24H25N3O3S/c1-15-8-10-17(11-9-15)23-25-16(2)21(31-23)22(28)26-19-6-4-12-27(14-19)20-7-3-5-18(13-20)24(29)30/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeyIJPAKYRAIQFUJK-IBGZPJMESA-N
MW435.55 g/mol
LogP4.52
Rot. Bonds5

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

3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (PubChem CID 57396101) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
PubChem CID57396101
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIInChI=1S/C24H25N3O3S/c1-15-8-10-17(11-9-15)23-25-16(2)21(31-23)22(28)26-19-6-4-12-27(14-19)20-7-3-5-18(13-20)24(29)30/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeyIJPAKYRAIQFUJK-IBGZPJMESA-N
XLogP4.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.52
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-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (CID 57396101) is 3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid is Cc1ccc(-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-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
The InChIKey is IJPAKYRAIQFUJK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15-8-10-17(11-9-15)23-25-16(2)21(31-23)22(28)26-19-6-4-12-27(14-19)20-7-3-5-18(13-20)24(29)30/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1.
What are the key properties of 3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid?
3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid has a molecular weight of 435.55 g/mol, XLogP of 4.52, 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-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57396101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).