4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one

C12H22N2O3S — CID 115100525

IUPAC4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H22N2O3S/c1-12(2)9-13-5-6-14(11(12)15)10-4-3-7-18(16,17)8-10/h10,13H,3-9H2,1-2H3
InChIKeyWKTTYAIOXHEPFM-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.02
Rot. Bonds1

About 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one

4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one (PubChem CID 115100525) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
PubChem CID115100525
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H22N2O3S/c1-12(2)9-13-5-6-14(11(12)15)10-4-3-7-18(16,17)8-10/h10,13H,3-9H2,1-2H3
InChIKeyWKTTYAIOXHEPFM-UHFFFAOYSA-N
XLogP0.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one
CID 115100535
6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
CID 115100533
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222
3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
CID 64951788
4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023661
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155
1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
CID 64971573
3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
CID 63922407
9-(1,1-dioxothiolan-3-yl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957014
3-(2,8-diazaspiro[5.5]undecan-2-yl)thiane 1,1-dioxide
CID 102849442
1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one (CID 115100525) is 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one is CC1(C)CNCCN(C2CCCS(=O)(=O)C2)C1=O.
What is the InChIKey of 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one?
The InChIKey is WKTTYAIOXHEPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2)9-13-5-6-14(11(12)15)10-4-3-7-18(16,17)8-10/h10,13H,3-9H2,1-2H3.
What are the key properties of 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one?
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one has a molecular weight of 274.39 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 115100525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).