1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one

C21H30N4O4S — CID 95832120

IUPAC1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one
SMILESCN1CCCC[C@H](C2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)C1=O
InChIInChI=1S/C21H30N4O4S/c1-22-11-5-4-6-17(20(22)26)15-9-12-25(13-10-15)30(28,29)16-7-8-18-19(14-16)24(3)21(27)23(18)2/h7-8,14-15,17H,4-6,9-13H2,1-3H3/t17-/m1/s1
InChIKeyFJVSTWDKODIZRK-QGZVFWFLSA-N
MW434.56 g/mol
LogP1.54
Rot. Bonds3

About 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one

1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one (PubChem CID 95832120) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one
PubChem CID95832120
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one
SMILESCN1CCCC[C@H](C2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)C1=O
InChIInChI=1S/C21H30N4O4S/c1-22-11-5-4-6-17(20(22)26)15-9-12-25(13-10-15)30(28,29)16-7-8-18-19(14-16)24(3)21(27)23(18)2/h7-8,14-15,17H,4-6,9-13H2,1-3H3/t17-/m1/s1
InChIKeyFJVSTWDKODIZRK-QGZVFWFLSA-N
XLogP1.54
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-5-(4-piperidin-4-ylpiperidin-1-yl)sulfonylbenzimidazol-2-one
CID 146041276
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-N,N-dimethylpiperidine-4-carboxamide
CID 49454117
N-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 49456349
5-(3-aminopiperidin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 119959710
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 7573828
N-cyclooctyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886497
1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259561
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 35141963
5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 53000984
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 172895773
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpyrrolidine-2-carboxamide
CID 49454548

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one (CID 95832120) is 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one is CN1CCCC[C@H](C2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one?
The InChIKey is FJVSTWDKODIZRK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-22-11-5-4-6-17(20(22)26)15-9-12-25(13-10-15)30(28,29)16-7-8-18-19(14-16)24(3)21(27)23(18)2/h7-8,14-15,17H,4-6,9-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one?
1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one has a molecular weight of 434.56 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-[(3R)-1-methyl-2-oxoazepan-3-yl]piperidin-1-yl]sulfonylbenzimidazol-2-one is sourced from PubChem (CID 95832120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).