3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide

C30H36FN5O5S — CID 22574645

About 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide (PubChem CID 22574645) has the molecular formula C30H36FN5O5S and a molecular weight of 597.71 g/mol. Its IUPAC name is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
• PubChem CID: 22574645
• Molecular Formula: C30H36FN5O5S
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.24
• IUPAC Name: 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
• SMILES: CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCCF)c1
• InChI: InChI=1S/C30H36FN5O5S/c1-5-9-27-33-25(6-2)28(29(32)37)36(27)17-21-12-13-23(22(16-21)18-40-15-14-31)24-10-7-8-11-26(24)42(38,39)35-30-19(3)20(4)34-41-30/h7-8,10-13,16,35H,5-6,9,14-15,17-18H2,1-4H3,(H2,32,37)
• InChIKey: POUZXGIFPZCULZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 142.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide?

The IUPAC name of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide (CID 22574645) is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide.

What is the SMILES notation for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide?

The canonical SMILES for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide is CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCCF)c1.

What is the InChIKey of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide?

The InChIKey is POUZXGIFPZCULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5S/c1-5-9-27-33-25(6-2)28(29(32)37)36(27)17-21-12-13-23(22(16-21)18-40-15-14-31)24-10-7-8-11-26(24)42(38,39)35-30-19(3)20(4)34-41-30/h7-8,10-13,16,35H,5-6,9,14-15,17-18H2,1-4H3,(H2,32,37).

What are the key properties of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide?

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide has a molecular weight of 597.71 g/mol, XLogP of 5.10, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(2-fluoroethoxymethyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 22574645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).