1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one

C12H23N3O3S — CID 79622206

IUPAC1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one
SMILESCS(=O)(=O)N1CCCC(CN2CCCNCC2=O)C1
InChIInChI=1S/C12H23N3O3S/c1-19(17,18)15-7-2-4-11(10-15)9-14-6-3-5-13-8-12(14)16/h11,13H,2-10H2,1H3
InChIKeyXNDUBXHLEZHYFP-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.52
Rot. Bonds3

About 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one

1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one (PubChem CID 79622206) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one
PubChem CID79622206
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one
SMILESCS(=O)(=O)N1CCCC(CN2CCCNCC2=O)C1
InChIInChI=1S/C12H23N3O3S/c1-19(17,18)15-7-2-4-11(10-15)9-14-6-3-5-13-8-12(14)16/h11,13H,2-10H2,1H3
InChIKeyXNDUBXHLEZHYFP-UHFFFAOYSA-N
XLogP-0.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-one
CID 79623267
7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 79620243
5-(aminomethyl)-3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-oxazolidin-2-one
CID 112594219
3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione
CID 79619740
1-(cyclobutylmethyl)piperazin-2-one;hydrochloride
CID 67085388
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane
CID 79622838
(2R)-2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 82713447
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
1-methylsulfonyl-3-(piperidin-4-yloxymethyl)piperidine
CID 79613125
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one (CID 79622206) is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one is CS(=O)(=O)N1CCCC(CN2CCCNCC2=O)C1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is XNDUBXHLEZHYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-19(17,18)15-7-2-4-11(10-15)9-14-6-3-5-13-8-12(14)16/h11,13H,2-10H2,1H3.
What are the key properties of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one?
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 289.40 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 79622206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).