4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid

C24H26N4O5S2 — CID 87231472

IUPAC4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3ccc(C(=O)O)cc3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C24H26N4O5S2/c1-16-5-10-20(21(13-16)28-11-3-2-4-12-28)26-23(31)27-24-25-14-18(34-24)15-35(32,33)19-8-6-17(7-9-19)22(29)30/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,29,30)(H2,25,26,27,31)
InChIKeyIILNVYOVUXEHDQ-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.76
Rot. Bonds7

About 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid

4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid (PubChem CID 87231472) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
PubChem CID87231472
Molecular FormulaC24H26N4O5S2
Molecular Weight514.63 g/mol
Exact Mass514.13
IUPAC Name4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3ccc(C(=O)O)cc3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C24H26N4O5S2/c1-16-5-10-20(21(13-16)28-11-3-2-4-12-28)26-23(31)27-24-25-14-18(34-24)15-35(32,33)19-8-6-17(7-9-19)22(29)30/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,29,30)(H2,25,26,27,31)
InChIKeyIILNVYOVUXEHDQ-UHFFFAOYSA-N
XLogP4.76
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
CID 87230387
3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 87230619
1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea
CID 87231048
1-(4-methyl-2-piperidin-1-ylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 59732966
1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87417414
1-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea
CID 87230389
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
CID 158506231
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
4-[(4-methylphenyl)sulfonylmethyl]-N-(5-piperidin-1-yl-2-pyridinyl)benzamide
CID 78899579

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid (CID 87231472) is 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid is Cc1ccc(NC(=O)Nc2ncc(CS(=O)(=O)c3ccc(C(=O)O)cc3)s2)c(N2CCCCC2)c1.
What is the InChIKey of 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid?
The InChIKey is IILNVYOVUXEHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-16-5-10-20(21(13-16)28-11-3-2-4-12-28)26-23(31)27-24-25-14-18(34-24)15-35(32,33)19-8-6-17(7-9-19)22(29)30/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,29,30)(H2,25,26,27,31).
What are the key properties of 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid?
4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid has a molecular weight of 514.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 87231472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).