7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione

C13H23N3O4S — CID 79620243

IUPAC7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NCC(=O)N1CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H23N3O4S/c1-10-6-12(17)14-7-13(18)16(10)9-11-4-3-5-15(8-11)21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,17)
InChIKeyVXMKTKMFNUYPHK-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.61
Rot. Bonds3

About 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione

7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 79620243) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione
PubChem CID79620243
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NCC(=O)N1CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H23N3O4S/c1-10-6-12(17)14-7-13(18)16(10)9-11-4-3-5-15(8-11)21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,17)
InChIKeyVXMKTKMFNUYPHK-UHFFFAOYSA-N
XLogP-0.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one
CID 79622206
3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione
CID 79619740
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
5-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-one
CID 79623267
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
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136
5-(aminomethyl)-3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-oxazolidin-2-one
CID 112594219
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-3-amine
CID 79612398

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione (CID 79620243) is 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione is CC1CC(=O)NCC(=O)N1CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is VXMKTKMFNUYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-10-6-12(17)14-7-13(18)16(10)9-11-4-3-5-15(8-11)21(2,19)20/h10-11H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione?
7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 317.41 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 79620243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).