1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone

C13H24N2O3S — CID 43615246

IUPAC1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone
SMILESO=C(CNC1CCS(=O)(=O)CC1)N1CCCCCC1
InChIInChI=1S/C13H24N2O3S/c16-13(15-7-3-1-2-4-8-15)11-14-12-5-9-19(17,18)10-6-12/h12,14H,1-11H2
InChIKeyAIEQGQBJZHMUOO-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.56
Rot. Bonds3

About 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone

1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone (PubChem CID 43615246) 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-dioxothian-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone
PubChem CID43615246
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone
SMILESO=C(CNC1CCS(=O)(=O)CC1)N1CCCCCC1
InChIInChI=1S/C13H24N2O3S/c16-13(15-7-3-1-2-4-8-15)11-14-12-5-9-19(17,18)10-6-12/h12,14H,1-11H2
InChIKeyAIEQGQBJZHMUOO-UHFFFAOYSA-N
XLogP0.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-(oxan-4-ylamino)ethanone
CID 43610166
1-(azepan-1-yl)-2-[(4-ethylcyclohexyl)amino]ethanone
CID 60977352
4-[[2-(azetidin-1-yl)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60809874
4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxamide
CID 113352679
2-[(1-methylpyrrolidin-3-yl)amino]-1-pyrrolidin-1-ylethanone
CID 61462383
1-piperidin-1-yl-2-[(1-propylpiperidin-4-yl)amino]ethanone
CID 60695761
4-[2-(cyclohexylamino)acetyl]piperazine-1-carbaldehyde
CID 108993560
1-piperidin-1-yl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethanone
CID 115709475
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
1-[2-(cyclopentylamino)acetyl]piperidine-3-carboxylic acid
CID 61156810
2-(cyclopentylamino)-N-(1,1-dioxothian-4-yl)acetamide
CID 60847953
2-(cyclohexylamino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108993559

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone (CID 43615246) is 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone is O=C(CNC1CCS(=O)(=O)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone?
The InChIKey is AIEQGQBJZHMUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c16-13(15-7-3-1-2-4-8-15)11-14-12-5-9-19(17,18)10-6-12/h12,14H,1-11H2.
What are the key properties of 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone?
1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone has a molecular weight of 288.41 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone is sourced from PubChem (CID 43615246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).