4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

C12H26N4O3S — CID 20799004

IUPAC4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CN(C)CCN(C)C)C1=O
InChIInChI=1S/C12H26N4O3S/c1-13-11-9-20(18,19)8-7-16(12(11)17)10-15(4)6-5-14(2)3/h11,13H,5-10H2,1-4H3
InChIKeyQYIQCUNRUVHBTJ-UHFFFAOYSA-N
MW306.43 g/mol
LogP-1.72
Rot. Bonds6

About 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (PubChem CID 20799004) has the molecular formula C12H26N4O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
PubChem CID20799004
Molecular FormulaC12H26N4O3S
Molecular Weight306.43 g/mol
Exact Mass306.17
IUPAC Name4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CN(C)CCN(C)C)C1=O
InChIInChI=1S/C12H26N4O3S/c1-13-11-9-20(18,19)8-7-16(12(11)17)10-15(4)6-5-14(2)3/h11,13H,5-10H2,1-4H3
InChIKeyQYIQCUNRUVHBTJ-UHFFFAOYSA-N
XLogP-1.72
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one with MolForge

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Related Compounds

4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22985036
4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22984950
1-[[1-(dimethylamino)cyclopentyl]methyl]-3-(methylamino)piperidin-2-one
CID 83114919
1-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one
CID 20589682
1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(methylamino)piperidin-2-one
CID 107165265
8-(methylamino)-6-[[methyl(propyl)amino]methyl]-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 20590186
1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one
CID 91397696
7,7-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
CID 20590235
1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one
CID 22984797
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
3-(methylamino)-1-(thiolan-2-ylmethyl)pyrrolidin-2-one
CID 80585255
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22686856

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The IUPAC name of 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (CID 20799004) is 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.
What is the SMILES notation for 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The canonical SMILES for 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is CNC1CS(=O)(=O)CCN(CN(C)CCN(C)C)C1=O.
What is the InChIKey of 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The InChIKey is QYIQCUNRUVHBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O3S/c1-13-11-9-20(18,19)8-7-16(12(11)17)10-15(4)6-5-14(2)3/h11,13H,5-10H2,1-4H3.
What are the key properties of 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one has a molecular weight of 306.43 g/mol, XLogP of -1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is sourced from PubChem (CID 20799004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).