1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone

C12H20N2O3S — CID 60694047

IUPAC1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone
SMILESO=C(CNC1C=CS(=O)(=O)C1)N1CCCCCC1
InChIInChI=1S/C12H20N2O3S/c15-12(14-6-3-1-2-4-7-14)9-13-11-5-8-18(16,17)10-11/h5,8,11,13H,1-4,6-7,9-10H2
InChIKeyXFTRDUAEPBUSKC-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.29
Rot. Bonds3

About 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone

1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone (PubChem CID 60694047) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone
PubChem CID60694047
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone
SMILESO=C(CNC1C=CS(=O)(=O)C1)N1CCCCCC1
InChIInChI=1S/C12H20N2O3S/c15-12(14-6-3-1-2-4-7-14)9-13-11-5-8-18(16,17)10-11/h5,8,11,13H,1-4,6-7,9-10H2
InChIKeyXFTRDUAEPBUSKC-UHFFFAOYSA-N
XLogP0.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone with MolForge

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Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrrolidine-1-carboxamide
CID 115583168
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-ethylacetamide
CID 60694028
1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone
CID 43615246
4-[[2-(azetidin-1-yl)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60809874
[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol
CID 81418866
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-(4-methylphenyl)acetamide
CID 60693984
N-(2,6-difluorophenyl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]acetamide
CID 60693705
1-(azepan-1-yl)-2-(oxan-4-ylamino)ethanone
CID 43610166
4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxamide
CID 113352679
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
2-[(1-methylpyrrolidin-3-yl)amino]-1-pyrrolidin-1-ylethanone
CID 61462383
2-(2,3-dihydro-1H-inden-1-ylamino)-1-piperidin-1-ylethanone
CID 43411240

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone (CID 60694047) is 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone is O=C(CNC1C=CS(=O)(=O)C1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone?
The InChIKey is XFTRDUAEPBUSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-12(14-6-3-1-2-4-7-14)9-13-11-5-8-18(16,17)10-11/h5,8,11,13H,1-4,6-7,9-10H2.
What are the key properties of 1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone?
1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone has a molecular weight of 272.37 g/mol, XLogP of 0.29, 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-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone is sourced from PubChem (CID 60694047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).