5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

C22H28N4OS — CID 145172155

IUPAC5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCCc1nc2c(NSC)cc(-c3cc(C)c(=O)n(C)c3)cc2n1CC1(C)CC1
InChIInChI=1S/C22H28N4OS/c1-6-19-23-20-17(24-28-5)10-15(16-9-14(2)21(27)25(4)12-16)11-18(20)26(19)13-22(3)7-8-22/h9-12,24H,6-8,13H2,1-5H3
InChIKeyGVJSENCEMUOWDY-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.76
Rot. Bonds6

About 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (PubChem CID 145172155) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
PubChem CID145172155
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCCc1nc2c(NSC)cc(-c3cc(C)c(=O)n(C)c3)cc2n1CC1(C)CC1
InChIInChI=1S/C22H28N4OS/c1-6-19-23-20-17(24-28-5)10-15(16-9-14(2)21(27)25(4)12-16)11-18(20)26(19)13-22(3)7-8-22/h9-12,24H,6-8,13H2,1-5H3
InChIKeyGVJSENCEMUOWDY-UHFFFAOYSA-N
XLogP4.76
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (CID 145172155) is 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is CCc1nc2c(NSC)cc(-c3cc(C)c(=O)n(C)c3)cc2n1CC1(C)CC1.
What is the InChIKey of 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is GVJSENCEMUOWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-6-19-23-20-17(24-28-5)10-15(16-9-14(2)21(27)25(4)12-16)11-18(20)26(19)13-22(3)7-8-22/h9-12,24H,6-8,13H2,1-5H3.
What are the key properties of 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 396.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 145172155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).