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

C14H26N2O3S — CID 20589672

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCCC1C
InChIInChI=1S/C14H26N2O3S/c1-11-4-3-7-16(14(17)13(11)15-2)10-12-5-8-20(18,19)9-6-12/h11-13,15H,3-10H2,1-2H3
InChIKeyCDEIYXFHFKDYTK-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.66
Rot. Bonds3

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

1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one (PubChem CID 20589672) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one
PubChem CID20589672
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCCC1C
InChIInChI=1S/C14H26N2O3S/c1-11-4-3-7-16(14(17)13(11)15-2)10-12-5-8-20(18,19)9-6-12/h11-13,15H,3-10H2,1-2H3
InChIKeyCDEIYXFHFKDYTK-UHFFFAOYSA-N
XLogP0.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.66
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]-4-methyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one (CID 20589672) is 1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one is CNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCCC1C.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one?
The InChIKey is CDEIYXFHFKDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-11-4-3-7-16(14(17)13(11)15-2)10-12-5-8-20(18,19)9-6-12/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one?
1-[(1,1-dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one has a molecular weight of 302.44 g/mol, XLogP of 0.66, 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]-4-methyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).