1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid

C27H36ClN3O4S2 — CID 24987109

About 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid

1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid (PubChem CID 24987109) has the molecular formula C27H36ClN3O4S2 and a molecular weight of 566.19 g/mol. Its IUPAC name is 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
• PubChem CID: 24987109
• Molecular Formula: C27H36ClN3O4S2
• Molecular Weight: 566.19 g/mol
• Exact Mass: 565.18
• IUPAC Name: 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
• SMILES: CC1CCC(N(CCOCc2ccccc2Cl)C(=O)Nc2ncc(SC3(C(=O)O)CCCCC3)s2)CC1
• InChI: InChI=1S/C27H36ClN3O4S2/c1-19-9-11-21(12-10-19)31(15-16-35-18-20-7-3-4-8-22(20)28)26(34)30-25-29-17-23(36-25)37-27(24(32)33)13-5-2-6-14-27/h3-4,7-8,17,19,21H,2,5-6,9-16,18H2,1H3,(H,32,33)(H,29,30,34)
• InChIKey: UGZAUSRWYRALIJ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.19
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid (CID 24987109) is 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid is CC1CCC(N(CCOCc2ccccc2Cl)C(=O)Nc2ncc(SC3(C(=O)O)CCCCC3)s2)CC1.

What is the InChIKey of 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid?

The InChIKey is UGZAUSRWYRALIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S2/c1-19-9-11-21(12-10-19)31(15-16-35-18-20-7-3-4-8-22(20)28)26(34)30-25-29-17-23(36-25)37-27(24(32)33)13-5-2-6-14-27/h3-4,7-8,17,19,21H,2,5-6,9-16,18H2,1H3,(H,32,33)(H,29,30,34).

What are the key properties of 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid?

1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid has a molecular weight of 566.19 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24987109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).