1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one

C16H26N4O3S — CID 110261959

IUPAC1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one
SMILESCN1CCCCC(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1=O
InChIInChI=1S/C16H26N4O3S/c1-18-11-15(17-12-18)24(22,23)20-9-6-13(7-10-20)14-5-3-4-8-19(2)16(14)21/h11-14H,3-10H2,1-2H3
InChIKeyUNANDEYRPQAQMF-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.08
Rot. Bonds3

About 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one

1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one (PubChem CID 110261959) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one
PubChem CID110261959
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one
SMILESCN1CCCCC(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1=O
InChIInChI=1S/C16H26N4O3S/c1-18-11-15(17-12-18)24(22,23)20-9-6-13(7-10-20)14-5-3-4-8-19(2)16(14)21/h11-14H,3-10H2,1-2H3
InChIKeyUNANDEYRPQAQMF-UHFFFAOYSA-N
XLogP1.08
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,9-dimethyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70720945
5-(1-Methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199971
5-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110199983
N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199991
1-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-N-[3-(4-methylpiperidin-1-YL)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200120
5-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-piperidyl}carbonyl)-1,5-diazacycloundecan-2-one
CID 110201733
CID 134789263
CID 134789263
[1-(1,2-Dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 56229788
N-(2,2-difluoroethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 56241425
3-Fluoro-1-[(1-methyl-1H-imidazol-4-YL)sulfonyl]-3-(pyrrolidine-1-carbonyl)piperidine
CID 132338878
N-[2-(azepan-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
CID 20862174
1-(4-Methylpiperidin-1-yl)-2-(4-piperidin-1-ylsulfonylimidazol-1-yl)ethanone
CID 20949491

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one?
The IUPAC name of 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one (CID 110261959) is 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one.
What is the SMILES notation for 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one?
The canonical SMILES for 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one is CN1CCCCC(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1=O.
What is the InChIKey of 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one?
The InChIKey is UNANDEYRPQAQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-18-11-15(17-12-18)24(22,23)20-9-6-13(7-10-20)14-5-3-4-8-19(2)16(14)21/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one?
1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one has a molecular weight of 354.48 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]azepan-2-one is sourced from PubChem (CID 110261959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).