3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

C25H33ClFN3O4S2 — CID 24988936

About 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 24988936) has the molecular formula C25H33ClFN3O4S2 and a molecular weight of 558.14 g/mol. Its IUPAC name is 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
• PubChem CID: 24988936
• Molecular Formula: C25H33ClFN3O4S2
• Molecular Weight: 558.14 g/mol
• Exact Mass: 557.16
• IUPAC Name: 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
• SMILES: CC1CCC(N(CCOCc2ccc(F)cc2Cl)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1
• InChI: InChI=1S/C25H33ClFN3O4S2/c1-16-4-8-19(9-5-16)30(10-11-34-14-17-6-7-18(27)12-20(17)26)24(33)29-23-28-13-21(36-23)35-15-25(2,3)22(31)32/h6-7,12-13,16,19H,4-5,8-11,14-15H2,1-3H3,(H,31,32)(H,28,29,33)
• InChIKey: DHAWAIDERIEARS-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.14
LogP ≤ 5	6.77
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 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 24988936) is 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC1CCC(N(CCOCc2ccc(F)cc2Cl)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1.

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

The InChIKey is DHAWAIDERIEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN3O4S2/c1-16-4-8-19(9-5-16)30(10-11-34-14-17-6-7-18(27)12-20(17)26)24(33)29-23-28-13-21(36-23)35-15-25(2,3)22(31)32/h6-7,12-13,16,19H,4-5,8-11,14-15H2,1-3H3,(H,31,32)(H,28,29,33).

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

3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 558.14 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 24988936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).