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

C25H34FN3O4S2 — CID 24988939

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

3-[[2-[[2-[(2-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 24988939) has the molecular formula C25H34FN3O4S2 and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-[[2-[[2-[(2-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-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
• PubChem CID: 24988939
• Molecular Formula: C25H34FN3O4S2
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-[[2-[[2-[(2-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
• SMILES: CC1CCC(N(CCOCc2ccccc2F)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1
• InChI: InChI=1S/C25H34FN3O4S2/c1-17-8-10-19(11-9-17)29(12-13-33-15-18-6-4-5-7-20(18)26)24(32)28-23-27-14-21(35-23)34-16-25(2,3)22(30)31/h4-7,14,17,19H,8-13,15-16H2,1-3H3,(H,30,31)(H,27,28,32)
• InChIKey: YRJZNIPVQYVNRO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	6.11
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-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-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 24988939) is 3-[[2-[[2-[(2-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-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-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC1CCC(N(CCOCc2ccccc2F)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1.

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

The InChIKey is YRJZNIPVQYVNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S2/c1-17-8-10-19(11-9-17)29(12-13-33-15-18-6-4-5-7-20(18)26)24(32)28-23-27-14-21(35-23)34-16-25(2,3)22(30)31/h4-7,14,17,19H,8-13,15-16H2,1-3H3,(H,30,31)(H,27,28,32).

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

3-[[2-[[2-[(2-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 523.70 g/mol, XLogP of 6.11, 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-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 24988939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).