1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one

C12H21N3O4S — CID 62045564

IUPAC1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCNC(=O)CC2)CC1
InChIInChI=1S/C12H21N3O4S/c1-20(18,19)15-7-2-10(3-8-15)12(17)14-6-4-11(16)13-5-9-14/h10H,2-9H2,1H3,(H,13,16)
InChIKeyXGEHSKAMHDSSTA-UHFFFAOYSA-N
MW303.38 g/mol
LogP-0.99
Rot. Bonds2

About 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one

1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 62045564) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one
PubChem CID62045564
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCNC(=O)CC2)CC1
InChIInChI=1S/C12H21N3O4S/c1-20(18,19)15-7-2-10(3-8-15)12(17)14-6-4-11(16)13-5-9-14/h10H,2-9H2,1H3,(H,13,16)
InChIKeyXGEHSKAMHDSSTA-UHFFFAOYSA-N
XLogP-0.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-methylsulfonylpiperidine-4-carbonyl)piperazin-2-one
CID 35795581
4-(1-methylsulfonylazetidine-3-carbonyl)piperazin-2-one
CID 71785545
1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 106740000
1-(3-aminocyclopentanecarbonyl)-1,4-diazepan-5-one
CID 66008813
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
8-(1-methylsulfonylpiperidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668818
(1-methylsulfonylpiperidin-4-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 160908766
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
1-(adamantane-2-carbonyl)-1,4-diazepan-5-one
CID 78980747
1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one
CID 81448608
1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one
CID 2129461
1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one
CID 42376674

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one (CID 62045564) is 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one is CS(=O)(=O)N1CCC(C(=O)N2CCNC(=O)CC2)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is XGEHSKAMHDSSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20(18,19)15-7-2-10(3-8-15)12(17)14-6-4-11(16)13-5-9-14/h10H,2-9H2,1H3,(H,13,16).
What are the key properties of 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one?
1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 303.38 g/mol, XLogP of -0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62045564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).