1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one

C15H28N2O3S — CID 20589673

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C15H28N2O3S/c1-15(2)6-7-17(14(18)13(10-15)16-3)11-12-4-8-21(19,20)9-5-12/h12-13,16H,4-11H2,1-3H3
InChIKeyNORFHRPHOQSQRY-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.05
Rot. Bonds3

About 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one

1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 20589673) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one
PubChem CID20589673
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C15H28N2O3S/c1-15(2)6-7-17(14(18)13(10-15)16-3)11-12-4-8-21(19,20)9-5-12/h12-13,16H,4-11H2,1-3H3
InChIKeyNORFHRPHOQSQRY-UHFFFAOYSA-N
XLogP1.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one (CID 20589673) is 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one is CNC1CC(C)(C)CCN(CC2CCS(=O)(=O)CC2)C1=O.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is NORFHRPHOQSQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-15(2)6-7-17(14(18)13(10-15)16-3)11-12-4-8-21(19,20)9-5-12/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one?
1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 316.47 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).