2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone

C16H23NO3S — CID 92646215

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc(SCC(=O)N2CCC[C@@H](C)C2)cc1OC
InChIInChI=1S/C16H23NO3S/c1-12-5-4-8-17(10-12)16(18)11-21-13-6-7-14(19-2)15(9-13)20-3/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyFUCXIKSAGJIMGG-GFCCVEGCSA-N
MW309.43 g/mol
LogP3.05
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 92646215) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
PubChem CID92646215
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc(SCC(=O)N2CCC[C@@H](C)C2)cc1OC
InChIInChI=1S/C16H23NO3S/c1-12-5-4-8-17(10-12)16(18)11-21-13-6-7-14(19-2)15(9-13)20-3/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyFUCXIKSAGJIMGG-GFCCVEGCSA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7435470
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109002692
3,4-dimethoxy-N-methyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133186776
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7116643
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 5010101
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7376785
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 98701473

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 92646215) is 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone is COc1ccc(SCC(=O)N2CCC[C@@H](C)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is FUCXIKSAGJIMGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-5-4-8-17(10-12)16(18)11-21-13-6-7-14(19-2)15(9-13)20-3/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 309.43 g/mol, XLogP of 3.05, 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)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 92646215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).