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

C18H25NO2S — CID 90615882

IUPAC2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCCOc1ccc(CC(=O)N2C3CCC2CC(SC)C3)cc1
InChIInChI=1S/C18H25NO2S/c1-3-21-16-8-4-13(5-9-16)10-18(20)19-14-6-7-15(19)12-17(11-14)22-2/h4-5,8-9,14-15,17H,3,6-7,10-12H2,1-2H3
InChIKeyPKIPGHOQBBEJFR-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.51
Rot. Bonds5

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

2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 90615882) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID90615882
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCCOc1ccc(CC(=O)N2C3CCC2CC(SC)C3)cc1
InChIInChI=1S/C18H25NO2S/c1-3-21-16-8-4-13(5-9-16)10-18(20)19-14-6-7-15(19)12-17(11-14)22-2/h4-5,8-9,14-15,17H,3,6-7,10-12H2,1-2H3
InChIKeyPKIPGHOQBBEJFR-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615901
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
CID 90615849
2-(4-ethoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185912
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methoxyphenyl)ethanone
CID 61234245
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110743420
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-ethoxyphenyl)ethanone
CID 110743455
3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90615947
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 134033973

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 90615882) is 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is CCOc1ccc(CC(=O)N2C3CCC2CC(SC)C3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is PKIPGHOQBBEJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-3-21-16-8-4-13(5-9-16)10-18(20)19-14-6-7-15(19)12-17(11-14)22-2/h4-5,8-9,14-15,17H,3,6-7,10-12H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 319.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 90615882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).