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

C29H29N5O4S — CID 10280591

IUPAC3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide
SMILESCCc1nc2cccc(C(=O)NC)c2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C29H29N5O4S/c1-5-26-31-24-11-8-10-23(28(35)30-4)27(24)34(26)17-20-13-15-21(16-14-20)22-9-6-7-12-25(22)39(36,37)33-29-18(2)19(3)32-38-29/h6-16,33H,5,17H2,1-4H3,(H,30,35)
InChIKeyWMKVKEVXRHZJBN-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.08
Rot. Bonds8

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

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide (PubChem CID 10280591) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide
PubChem CID10280591
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Name3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide
SMILESCCc1nc2cccc(C(=O)NC)c2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C29H29N5O4S/c1-5-26-31-24-11-8-10-23(28(35)30-4)27(24)34(26)17-20-13-15-21(16-14-20)22-9-6-7-12-25(22)39(36,37)33-29-18(2)19(3)32-38-29/h6-16,33H,5,17H2,1-4H3,(H,30,35)
InChIKeyWMKVKEVXRHZJBN-UHFFFAOYSA-N
XLogP5.08
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-2-ethoxy-N-methylbenzimidazole-4-carboxamide
CID 163828606
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methylphenyl)benzenesulfonamide
CID 10521258
2-(4-butylphenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 10691438
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide
CID 20757775
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methoxyphenyl)benzenesulfonamide
CID 10713411
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylbutanamide
CID 18004821
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid
CID 20747541
2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid
CID 69181834
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylpentanamide
CID 18004817
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 20747538
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
CID 59917086
(2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide
CID 69184342

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide?
The IUPAC name of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide (CID 10280591) is 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide is CCc1nc2cccc(C(=O)NC)c2n1Cc1ccc(-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]-2-ethyl-N-methylbenzimidazole-4-carboxamide?
The InChIKey is WMKVKEVXRHZJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-5-26-31-24-11-8-10-23(28(35)30-4)27(24)34(26)17-20-13-15-21(16-14-20)22-9-6-7-12-25(22)39(36,37)33-29-18(2)19(3)32-38-29/h6-16,33H,5,17H2,1-4H3,(H,30,35).
What are the key properties of 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide?
3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-ethyl-N-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 10280591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).