1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone

C13H24N2O3S — CID 109001842

IUPAC1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
SMILESCN(CC(=O)N1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24N2O3S/c1-14(12-6-9-19(17,18)11-12)10-13(16)15-7-4-2-3-5-8-15/h12H,2-11H2,1H3
InChIKeyFEMOMYYXDYVUSH-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.51
Rot. Bonds3

About 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone

1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone (PubChem CID 109001842) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
PubChem CID109001842
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
SMILESCN(CC(=O)N1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24N2O3S/c1-14(12-6-9-19(17,18)11-12)10-13(16)15-7-4-2-3-5-8-15/h12H,2-11H2,1H3
InChIKeyFEMOMYYXDYVUSH-UHFFFAOYSA-N
XLogP0.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
2-[methyl-(1-methylpiperidin-4-yl)amino]-1-piperidin-1-ylethanone
CID 175826777
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013810
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
CID 125160933
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-1-(azocan-1-yl)ethanone
CID 61232607
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99810570
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 163315452
1-(azocan-1-yl)-2-[methyl(piperidin-4-yl)amino]ethanone
CID 43607197
2-[(4-hydroxycyclohexyl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 114762459
2-[methyl(piperidin-4-yl)amino]-1-piperidin-1-ylethanone;hydrochloride
CID 119913231

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone (CID 109001842) is 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone is CN(CC(=O)N1CCCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The InChIKey is FEMOMYYXDYVUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-14(12-6-9-19(17,18)11-12)10-13(16)15-7-4-2-3-5-8-15/h12H,2-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone has a molecular weight of 288.41 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone is sourced from PubChem (CID 109001842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).