2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid

C23H22N4O4S2 — CID 59732810

IUPAC2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Sc3ncccc3C(=O)O)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H22N4O4S2/c1-13-8-9-17(16(11-13)19(28)14-5-2-3-6-14)26-22(31)27-23-25-12-18(33-23)32-20-15(21(29)30)7-4-10-24-20/h4,7-12,14H,2-3,5-6H2,1H3,(H,29,30)(H2,25,26,27,31)
InChIKeyLOXJWQRZKCMSMU-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.71
Rot. Bonds7

About 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid

2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid (PubChem CID 59732810) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
PubChem CID59732810
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Sc3ncccc3C(=O)O)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H22N4O4S2/c1-13-8-9-17(16(11-13)19(28)14-5-2-3-6-14)26-22(31)27-23-25-12-18(33-23)32-20-15(21(29)30)7-4-10-24-20/h4,7-12,14H,2-3,5-6H2,1H3,(H,29,30)(H2,25,26,27,31)
InChIKeyLOXJWQRZKCMSMU-UHFFFAOYSA-N
XLogP5.71
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
CID 59732687
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59733051
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59732921
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
CID 87230423
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
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
CID 87231569
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 87231572
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid (CID 59732810) is 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(Sc3ncccc3C(=O)O)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LOXJWQRZKCMSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-13-8-9-17(16(11-13)19(28)14-5-2-3-6-14)26-22(31)27-23-25-12-18(33-23)32-20-15(21(29)30)7-4-10-24-20/h4,7-12,14H,2-3,5-6H2,1H3,(H,29,30)(H2,25,26,27,31).
What are the key properties of 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 482.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59732810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).