4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

C12H22N2O3S — CID 22985036

IUPAC4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CC2CCCC2)C1=O
InChIInChI=1S/C12H22N2O3S/c1-13-11-9-18(16,17)7-6-14(12(11)15)8-10-4-2-3-5-10/h10-11,13H,2-9H2,1H3
InChIKeyBZVISAJGVKWBAL-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.02
Rot. Bonds3

About 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (PubChem CID 22985036) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
PubChem CID22985036
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CC2CCCC2)C1=O
InChIInChI=1S/C12H22N2O3S/c1-13-11-9-18(16,17)7-6-14(12(11)15)8-10-4-2-3-5-10/h10-11,13H,2-9H2,1H3
InChIKeyBZVISAJGVKWBAL-UHFFFAOYSA-N
XLogP0.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22984950
1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one
CID 22984797
1-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one
CID 20589682
4-(cyclopentylmethyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985037
4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 20799004
1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)azepan-2-one
CID 20798919
tris(4-(cyclohexylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one);4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[(1,1-dioxothian-3-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-(oxolan-3-ylmethyl)-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-(thian-3-ylmethyl)-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-(thiolan-2-ylmethyl)-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-(thiolan-3-ylmethyl)-1,4-thiazepan-5-one;6-(methylamino)-4-(oxan-3-ylmethyl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(oxan-4-ylmethyl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(oxetan-3-ylmethyl)-1,1-dioxo-1,4-thiazepan-5-one
CID 159937832
1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 22984848
1-(cyclohexylmethyl)-3-(propylamino)pyrrolidin-2-one
CID 54972766
3-(methylamino)-1-(thiolan-2-ylmethyl)pyrrolidin-2-one
CID 80585255
1-[[1-(dimethylamino)cyclopentyl]methyl]-3-(methylamino)piperidin-2-one
CID 83114919
3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one
CID 22984909

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The IUPAC name of 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (CID 22985036) is 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.
What is the SMILES notation for 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The canonical SMILES for 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is CNC1CS(=O)(=O)CCN(CC2CCCC2)C1=O.
What is the InChIKey of 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The InChIKey is BZVISAJGVKWBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-13-11-9-18(16,17)7-6-14(12(11)15)8-10-4-2-3-5-10/h10-11,13H,2-9H2,1H3.
What are the key properties of 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one has a molecular weight of 274.39 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is sourced from PubChem (CID 22985036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).