1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride

C17H25ClN2O2S — CID 119635987

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
SMILESCSc1ccc(OC(C)C(=O)N2CCC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C17H24N2O2S.ClH/c1-12(21-15-5-7-16(22-2)8-6-15)17(20)19-10-9-13-3-4-14(11-19)18-13;/h5-8,12-14,18H,3-4,9-11H2,1-2H3;1H
InChIKeyGATYPHLYWMJRSK-UHFFFAOYSA-N
MW356.92 g/mol
LogP2.95
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride (PubChem CID 119635987) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
PubChem CID119635987
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
SMILESCSc1ccc(OC(C)C(=O)N2CCC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C17H24N2O2S.ClH/c1-12(21-15-5-7-16(22-2)8-6-15)17(20)19-10-9-13-3-4-14(11-19)18-13;/h5-8,12-14,18H,3-4,9-11H2,1-2H3;1H
InChIKeyGATYPHLYWMJRSK-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119639248
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 119635706
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119484203
[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate
CID 96999263
1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 86909547
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119543670
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119636007
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119635542
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
CID 119635041
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119636008

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride (CID 119635987) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride is CSc1ccc(OC(C)C(=O)N2CCC3CCC(C2)N3)cc1.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride?
The InChIKey is GATYPHLYWMJRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S.ClH/c1-12(21-15-5-7-16(22-2)8-6-15)17(20)19-10-9-13-3-4-14(11-19)18-13;/h5-8,12-14,18H,3-4,9-11H2,1-2H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride has a molecular weight of 356.92 g/mol, XLogP of 2.95, 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-methylsulfanylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119635987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).