5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one

C21H25N3O3S — CID 147751988

IUPAC5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one
SMILESCCS(=O)(=O)Cc1cc(-c2cc(C)c(=O)n(C)c2)c2nc(C3CC3)n(C)c2c1
InChIInChI=1S/C21H25N3O3S/c1-5-28(26,27)12-14-9-17(16-8-13(2)21(25)23(3)11-16)19-18(10-14)24(4)20(22-19)15-6-7-15/h8-11,15H,5-7,12H2,1-4H3
InChIKeyHCJLSHZXXQQEPH-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.06
Rot. Bonds5

About 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one

5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one (PubChem CID 147751988) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one
PubChem CID147751988
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one
SMILESCCS(=O)(=O)Cc1cc(-c2cc(C)c(=O)n(C)c2)c2nc(C3CC3)n(C)c2c1
InChIInChI=1S/C21H25N3O3S/c1-5-28(26,27)12-14-9-17(16-8-13(2)21(25)23(3)11-16)19-18(10-14)24(4)20(22-19)15-6-7-15/h8-11,15H,5-7,12H2,1-4H3
InChIKeyHCJLSHZXXQQEPH-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
CID 147410233
5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 122623748
N-[2-cyclopentyl-7-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,3-benzoxazol-5-yl]ethanesulfonamide
CID 122623685
5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
CID 148573869
5-[1-(cyclopropylmethyl)-6-ethylbenzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 122549756
4-[4-(chloromethyl)phenyl]-2-cyclopropyl-1-methylbenzimidazole
CID 170985390
5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one
CID 148625059
N-[1-(cyclopropylmethyl)-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]methanesulfonamide
CID 122633988
7-bromo-2-cyclopropyl-N-ethylsulfanyl-3-methylbenzimidazol-5-amine
CID 145172177
5-[2-cyclohexyl-3-(2-methoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 157220948
5-[3-[(2S)-1-ethoxypropan-2-yl]-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 126582733
5-[3-(2-ethoxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306884

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one (CID 147751988) is 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one is CCS(=O)(=O)Cc1cc(-c2cc(C)c(=O)n(C)c2)c2nc(C3CC3)n(C)c2c1.
What is the InChIKey of 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is HCJLSHZXXQQEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-28(26,27)12-14-9-17(16-8-13(2)21(25)23(3)11-16)19-18(10-14)24(4)20(22-19)15-6-7-15/h8-11,15H,5-7,12H2,1-4H3.
What are the key properties of 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one?
5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 399.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 147751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).