5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one

C21H25N3O3S — CID 122623748

IUPAC5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCCS(=O)(=O)c1cc(-c2cc(C)c(=O)n(C)c2)cc2c1nc(C)n2CC1CC1
InChIInChI=1S/C21H25N3O3S/c1-5-28(26,27)19-10-16(17-8-13(2)21(25)23(4)12-17)9-18-20(19)22-14(3)24(18)11-15-6-7-15/h8-10,12,15H,5-7,11H2,1-4H3
InChIKeyPPLIPROVDQHRNX-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.22
Rot. Bonds5

About 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one

5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one (PubChem CID 122623748) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one
PubChem CID122623748
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCCS(=O)(=O)c1cc(-c2cc(C)c(=O)n(C)c2)cc2c1nc(C)n2CC1CC1
InChIInChI=1S/C21H25N3O3S/c1-5-28(26,27)19-10-16(17-8-13(2)21(25)23(4)12-17)9-18-20(19)22-14(3)24(18)11-15-6-7-15/h8-10,12,15H,5-7,11H2,1-4H3
InChIKeyPPLIPROVDQHRNX-UHFFFAOYSA-N
XLogP3.22
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol
CID 145172246
5-[1-(cyclopropylmethyl)-6-ethylbenzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 122549756
N-[1-(cyclopropylmethyl)-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]methanesulfonamide
CID 122633988
N-[1-(cyclopropylmethyl)-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methylindazol-4-yl]methanesulfonamide
CID 122633945
5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one
CID 147751988
5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 145172155
[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium
CID 163975442
N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methyl-1-(1-phenylethyl)benzimidazol-4-yl]methanesulfonamide
CID 122623627
5-(1-ethylbenzimidazol-2-yl)-1,3-dimethylpyridin-2-one
CID 142740590
5-[3-(2-ethoxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306884
5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 154976939
5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306899

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one (CID 122623748) is 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one is CCS(=O)(=O)c1cc(-c2cc(C)c(=O)n(C)c2)cc2c1nc(C)n2CC1CC1.
What is the InChIKey of 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is PPLIPROVDQHRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-28(26,27)19-10-16(17-8-13(2)21(25)23(4)12-17)9-18-20(19)22-14(3)24(18)11-15-6-7-15/h8-10,12,15H,5-7,11H2,1-4H3.
What are the key properties of 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 399.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 122623748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).