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

C24H31ClFN3O4S2 — CID 24988568

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

2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 24988568) has the molecular formula C24H31ClFN3O4S2 and a molecular weight of 544.11 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 24988568
• Molecular Formula: C24H31ClFN3O4S2
• Molecular Weight: 544.11 g/mol
• Exact Mass: 543.14
• IUPAC Name: 2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CC1CCC(N(CCOCc2ccc(F)cc2Cl)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1
• InChI: InChI=1S/C24H31ClFN3O4S2/c1-15-4-8-18(9-5-15)29(10-11-33-14-16-6-7-17(26)12-19(16)25)23(32)28-22-27-13-20(34-22)35-24(2,3)21(30)31/h6-7,12-13,15,18H,4-5,8-11,14H2,1-3H3,(H,30,31)(H,27,28,32)
• InChIKey: YLYCGRKOQLRAIA-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.11
LogP ≤ 5	6.52
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 2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 24988568) is 2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

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

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

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

The InChIKey is YLYCGRKOQLRAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O4S2/c1-15-4-8-18(9-5-15)29(10-11-33-14-16-6-7-17(26)12-19(16)25)23(32)28-22-27-13-20(34-22)35-24(2,3)21(30)31/h6-7,12-13,15,18H,4-5,8-11,14H2,1-3H3,(H,30,31)(H,27,28,32).

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

2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 544.11 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 24988568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).