3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide

C38H39N5O5S — CID 127035083

About 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide (PubChem CID 127035083) has the molecular formula C38H39N5O5S and a molecular weight of 677.83 g/mol. Its IUPAC name is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide
• PubChem CID: 127035083
• Molecular Formula: C38H39N5O5S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.27
• IUPAC Name: 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide
• SMILES: CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
• InChI: InChI=1S/C38H39N5O5S/c1-6-9-35-40-36-24(2)20-30(37(44)39-22-27-14-18-31(47-5)19-15-27)21-33(36)43(35)23-28-12-16-29(17-13-28)32-10-7-8-11-34(32)49(45,46)42-38-25(3)26(4)41-48-38/h7-8,10-21,42H,6,9,22-23H2,1-5H3,(H,39,44)
• InChIKey: RVPUUZJPJXYOSN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide?

The IUPAC name of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide (CID 127035083) is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide.

What is the SMILES notation for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide?

The canonical SMILES for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1.

What is the InChIKey of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide?

The InChIKey is RVPUUZJPJXYOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O5S/c1-6-9-35-40-36-24(2)20-30(37(44)39-22-27-14-18-31(47-5)19-15-27)21-33(36)43(35)23-28-12-16-29(17-13-28)32-10-7-8-11-34(32)49(45,46)42-38-25(3)26(4)41-48-38/h7-8,10-21,42H,6,9,22-23H2,1-5H3,(H,39,44).

What are the key properties of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide?

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide has a molecular weight of 677.83 g/mol, XLogP of 7.36, 12 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]phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-7-methyl-2-propylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127035083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).