1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone

C15H26N2O2S — CID 119638279

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCCO1)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H26N2O2S/c18-15(11-20-10-14-3-1-2-8-19-14)17-7-6-12-4-5-13(9-17)16-12/h12-14,16H,1-11H2
InChIKeyPFKRIWGULOHAEV-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.64
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone (PubChem CID 119638279) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
PubChem CID119638279
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCCO1)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H26N2O2S/c18-15(11-20-10-14-3-1-2-8-19-14)17-7-6-12-4-5-13(9-17)16-12/h12-14,16H,1-11H2
InChIKeyPFKRIWGULOHAEV-UHFFFAOYSA-N
XLogP1.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119375866
1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone
CID 129358817
1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone
CID 124588083
1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 155957890
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
CID 154884938
N-(2-aminoethyl)-1-[2-(oxan-2-ylmethylsulfanyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481570
1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119472660
1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119468814
3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 119638791
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120994581
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 119350079

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone (CID 119638279) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone is O=C(CSCC1CCCCO1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone?
The InChIKey is PFKRIWGULOHAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c18-15(11-20-10-14-3-1-2-8-19-14)17-7-6-12-4-5-13(9-17)16-12/h12-14,16H,1-11H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone has a molecular weight of 298.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 119638279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).