2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone

C16H23NO2S — CID 107393652

IUPAC2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCOC1(C)CCCN(CC(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C16H23NO2S/c1-16(19-2)9-4-10-17(12-16)11-15(18)13-5-7-14(20-3)8-6-13/h5-8H,4,9-12H2,1-3H3
InChIKeyVIYGMFXPLKPTBB-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.09
Rot. Bonds5

About 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone

2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 107393652) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID107393652
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCOC1(C)CCCN(CC(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C16H23NO2S/c1-16(19-2)9-4-10-17(12-16)11-15(18)13-5-7-14(20-3)8-6-13/h5-8H,4,9-12H2,1-3H3
InChIKeyVIYGMFXPLKPTBB-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107393620
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386
1-(2-ethoxyphenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107393674
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
1-(2-fluorophenyl)-3-(3-methoxy-3-methylpiperidin-1-yl)propan-2-one
CID 107393650
1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62993989
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768
2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 102960399
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 114777499
4-(3-methoxy-3-methylpiperidin-1-yl)butan-2-one
CID 107393646
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone (CID 107393652) is 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone is COC1(C)CCCN(CC(=O)c2ccc(SC)cc2)C1.
What is the InChIKey of 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is VIYGMFXPLKPTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-16(19-2)9-4-10-17(12-16)11-15(18)13-5-7-14(20-3)8-6-13/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 293.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 107393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).