[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

C21H25NO2S — CID 42565343

IUPAC[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCOc1cccc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)c1
InChIInChI=1S/C21H25NO2S/c1-24-19-7-3-5-16(13-19)14-22-12-4-6-18(15-22)21(23)17-8-10-20(25-2)11-9-17/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyIMLIHJJZHIJFOA-GOSISDBHSA-N
MW355.50 g/mol
LogP4.51
Rot. Bonds6

About [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 42565343) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID42565343
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCOc1cccc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)c1
InChIInChI=1S/C21H25NO2S/c1-24-19-7-3-5-16(13-19)14-22-12-4-6-18(15-22)21(23)17-8-10-20(25-2)11-9-17/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyIMLIHJJZHIJFOA-GOSISDBHSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380145
[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380142
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 23723344
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
methyl 4-[[3-(3-methoxybenzoyl)piperidin-1-yl]methyl]benzoate
CID 45242351
[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 25460275
[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42210689
[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42453819
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 42565343) is [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is COc1cccc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)c1.
What is the InChIKey of [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is IMLIHJJZHIJFOA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-24-19-7-3-5-16(13-19)14-22-12-4-6-18(15-22)21(23)17-8-10-20(25-2)11-9-17/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 355.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 42565343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).