1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one

C11H21N3O3S — CID 60729040

IUPAC1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one
SMILESCC1CCN(S(=O)(=O)N2CCNC(=O)CC2)CC1
InChIInChI=1S/C11H21N3O3S/c1-10-2-6-13(7-3-10)18(16,17)14-8-4-11(15)12-5-9-14/h10H,2-9H2,1H3,(H,12,15)
InChIKeyVDKHJCLSAUBCMV-UHFFFAOYSA-N
MW275.37 g/mol
LogP-0.22
Rot. Bonds2

About 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one

1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one (PubChem CID 60729040) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one
PubChem CID60729040
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one
SMILESCC1CCN(S(=O)(=O)N2CCNC(=O)CC2)CC1
InChIInChI=1S/C11H21N3O3S/c1-10-2-6-13(7-3-10)18(16,17)14-8-4-11(15)12-5-9-14/h10H,2-9H2,1H3,(H,12,15)
InChIKeyVDKHJCLSAUBCMV-UHFFFAOYSA-N
XLogP-0.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one (CID 60729040) is 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one is CC1CCN(S(=O)(=O)N2CCNC(=O)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is VDKHJCLSAUBCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-10-2-6-13(7-3-10)18(16,17)14-8-4-11(15)12-5-9-14/h10H,2-9H2,1H3,(H,12,15).
What are the key properties of 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one?
1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 275.37 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 60729040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).