2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone

C12H22N2O3S — CID 114083427

IUPAC2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
SMILESNC1(CC(=O)N2CCCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C12H22N2O3S/c13-12(4-1-2-5-12)10-11(15)14-6-3-8-18(16,17)9-7-14/h1-10,13H2
InChIKeyBIQFTMRCWGBEGG-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.30
Rot. Bonds2

About 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone

2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone (PubChem CID 114083427) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
PubChem CID114083427
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
SMILESNC1(CC(=O)N2CCCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C12H22N2O3S/c13-12(4-1-2-5-12)10-11(15)14-6-3-8-18(16,17)9-7-14/h1-10,13H2
InChIKeyBIQFTMRCWGBEGG-UHFFFAOYSA-N
XLogP0.30
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 104844472
2-(1-aminocyclobutyl)-1-(azepan-1-yl)ethanone
CID 79851408
2-(1-aminocyclobutyl)-1-(azocan-1-yl)ethanone;hydrochloride
CID 91659456
1-(4-acetyl-1,4-diazepan-1-yl)-2-(1-aminocyclopentyl)ethanone
CID 64679240
(1-aminocyclopentyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103796726
2-(1-aminocyclohexyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 64685550
1-(4-acetylpiperazin-1-yl)-2-(1-aminocyclohexyl)ethanone
CID 64683862
2-(1-aminocyclopentyl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 64677411
3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one
CID 103810943
2-(1-aminocyclobutyl)-1-morpholin-4-ylethanone
CID 79851869
2-(1-aminocyclopentyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 64683579
1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone
CID 103810948

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone (CID 114083427) is 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone is NC1(CC(=O)N2CCCS(=O)(=O)CC2)CCCC1.
What is the InChIKey of 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The InChIKey is BIQFTMRCWGBEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c13-12(4-1-2-5-12)10-11(15)14-6-3-8-18(16,17)9-7-14/h1-10,13H2.
What are the key properties of 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone has a molecular weight of 274.39 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 114083427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).