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

C16H23NO2S — CID 102960399

IUPAC2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCOC1CN(CC(=O)c2ccc(SC)cc2)CCC1C
InChIInChI=1S/C16H23NO2S/c1-12-8-9-17(11-16(12)19-2)10-15(18)13-4-6-14(20-3)7-5-13/h4-7,12,16H,8-11H2,1-3H3
InChIKeyZKELAROUIVQAGQ-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.95
Rot. Bonds5

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

2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 102960399) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID102960399
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCOC1CN(CC(=O)c2ccc(SC)cc2)CCC1C
InChIInChI=1S/C16H23NO2S/c1-12-8-9-17(11-16(12)19-2)10-15(18)13-4-6-14(20-3)7-5-13/h4-7,12,16H,8-11H2,1-3H3
InChIKeyZKELAROUIVQAGQ-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-difluorophenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960397
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
1-(2-methoxy-4-methylphenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960506
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
2-(3-ethyl-4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 63633578
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one
CID 102960525
1-(1-benzofuran-2-yl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960519
2-(3-hydroxy-4-methylpiperidin-1-yl)-1-(4-iodophenyl)ethanone
CID 102960303
1-(4-chlorophenyl)-2-(3-methoxypyrrolidin-1-yl)ethanone
CID 103535548
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768
2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 102960483

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone (CID 102960399) is 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone is COC1CN(CC(=O)c2ccc(SC)cc2)CCC1C.
What is the InChIKey of 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is ZKELAROUIVQAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-8-9-17(11-16(12)19-2)10-15(18)13-4-6-14(20-3)7-5-13/h4-7,12,16H,8-11H2,1-3H3.
What are the key properties of 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 293.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 102960399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).