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

C39H41N5O5S — CID 127035380

IUPAC3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C39H41N5O5S/c1-6-9-36-41-37-25(2)22-31(38(45)40-21-20-28-14-18-32(48-5)19-15-28)23-34(37)44(36)24-29-12-16-30(17-13-29)33-10-7-8-11-35(33)50(46,47)43-39-26(3)27(4)42-49-39/h7-8,10-19,22-23,43H,6,9,20-21,24H2,1-5H3,(H,40,45)
InChIKeyULMCNFITOCZJSF-UHFFFAOYSA-N
MW691.85 g/mol
LogP7.40
Rot. Bonds13

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

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide (PubChem CID 127035380) has the molecular formula C39H41N5O5S and a molecular weight of 691.85 g/mol. Its IUPAC name is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide
PubChem CID127035380
Molecular FormulaC39H41N5O5S
Molecular Weight691.85 g/mol
Exact Mass691.28
IUPAC Name3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C39H41N5O5S/c1-6-9-36-41-37-25(2)22-31(38(45)40-21-20-28-14-18-32(48-5)19-15-28)23-34(37)44(36)24-29-12-16-30(17-13-29)33-10-7-8-11-35(33)50(46,47)43-39-26(3)27(4)42-49-39/h7-8,10-19,22-23,43H,6,9,20-21,24H2,1-5H3,(H,40,45)
InChIKeyULMCNFITOCZJSF-UHFFFAOYSA-N
XLogP7.40
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide (CID 127035380) is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCCc3ccc(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-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide?
The InChIKey is ULMCNFITOCZJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O5S/c1-6-9-36-41-37-25(2)22-31(38(45)40-21-20-28-14-18-32(48-5)19-15-28)23-34(37)44(36)24-29-12-16-30(17-13-29)33-10-7-8-11-35(33)50(46,47)43-39-26(3)27(4)42-49-39/h7-8,10-19,22-23,43H,6,9,20-21,24H2,1-5H3,(H,40,45).
What are the key properties of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide?
3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide has a molecular weight of 691.85 g/mol, XLogP of 7.40, 13 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-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127035380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).