2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C18H25NO3S — CID 90615901

IUPAC2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCOc1ccc(CC(=O)N2C3CCC2CC(SC)C3)cc1OC
InChIInChI=1S/C18H25NO3S/c1-21-16-7-4-12(8-17(16)22-2)9-18(20)19-13-5-6-14(19)11-15(10-13)23-3/h4,7-8,13-15H,5-6,9-11H2,1-3H3
InChIKeyZQIMUHIFYFJBOZ-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.13
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 90615901) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID90615901
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCOc1ccc(CC(=O)N2C3CCC2CC(SC)C3)cc1OC
InChIInChI=1S/C18H25NO3S/c1-21-16-7-4-12(8-17(16)22-2)9-18(20)19-13-5-6-14(19)11-15(10-13)23-3/h4,7-8,13-15H,5-6,9-11H2,1-3H3
InChIKeyZQIMUHIFYFJBOZ-UHFFFAOYSA-N
XLogP3.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90616129
2-(3,4-dimethoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185936
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methoxyphenyl)ethanone
CID 61234245
3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90615947
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
N-[(1R,5S)-8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912343
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90615961
1-[2-(3,4-dimethoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420365
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 90615901) is 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is COc1ccc(CC(=O)N2C3CCC2CC(SC)C3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is ZQIMUHIFYFJBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-21-16-7-4-12(8-17(16)22-2)9-18(20)19-13-5-6-14(19)11-15(10-13)23-3/h4,7-8,13-15H,5-6,9-11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 335.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 90615901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).