(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

C16H21NO2S — CID 90615848

IUPAC(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOc1ccc(C(=O)N2C3CCC2CC(SC)C3)cc1
InChIInChI=1S/C16H21NO2S/c1-19-14-7-3-11(4-8-14)16(18)17-12-5-6-13(17)10-15(9-12)20-2/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3
InChIKeyREAZKRXNJWWBIC-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.19
Rot. Bonds3

About (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 90615848) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID90615848
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOc1ccc(C(=O)N2C3CCC2CC(SC)C3)cc1
InChIInChI=1S/C16H21NO2S/c1-19-14-7-3-11(4-8-14)16(18)17-12-5-6-13(17)10-15(9-12)20-2/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3
InChIKeyREAZKRXNJWWBIC-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

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Related Compounds

9-(4-methoxybenzoyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 134795364
N-hydroxy-2-(4-methoxybenzoyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 21084211
(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90616060
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone
CID 80678705
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone
CID 90616065
(5-methyl-1,2-oxazol-3-yl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90615841
2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615882
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
CID 90615849
2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615901
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
(2-methylimidazo[1,2-a]pyridin-3-yl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90615877
(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129416336

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 90615848) is (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is COc1ccc(C(=O)N2C3CCC2CC(SC)C3)cc1.
What is the InChIKey of (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is REAZKRXNJWWBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-19-14-7-3-11(4-8-14)16(18)17-12-5-6-13(17)10-15(9-12)20-2/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 291.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 90615848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).