1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone

C16H22N2O2S — CID 119639176

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C16H22N2O2S/c1-20-14-4-6-15(7-5-14)21-11-16(19)18-9-8-12-2-3-13(10-18)17-12/h4-7,12-13,17H,2-3,8-11H2,1H3
InChIKeyCZBKPLAIQUMONC-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.14
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 119639176) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID119639176
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C16H22N2O2S/c1-20-14-4-6-15(7-5-14)21-11-16(19)18-9-8-12-2-3-13(10-18)17-12/h4-7,12-13,17H,2-3,8-11H2,1H3
InChIKeyCZBKPLAIQUMONC-UHFFFAOYSA-N
XLogP2.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 79029321
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-dimethoxyphenyl)ethanone;hydrochloride
CID 119636908
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 134049356
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 43393323
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119459341
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
2-(4-methoxyphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120824268
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119634878
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 102934744

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone (CID 119639176) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is CZBKPLAIQUMONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-20-14-4-6-15(7-5-14)21-11-16(19)18-9-8-12-2-3-13(10-18)17-12/h4-7,12-13,17H,2-3,8-11H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 306.43 g/mol, XLogP of 2.14, 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-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 119639176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).