ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine

C26H37NO2S — CID 143235233

IUPACethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine
SMILESCC.COc1ccc(-c2ccc(SC)cc2)cc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C24H31NO2S.C2H6/c1-26-24-8-5-20(18-3-6-22(28-2)7-4-18)17-23(24)19-9-13-25(14-10-19)21-11-15-27-16-12-21;1-2/h3-8,17,19,21H,9-16H2,1-2H3;1-2H3
InChIKeyMYMYSXLKSKJDRD-UHFFFAOYSA-N
MW427.65 g/mol
LogP6.47
Rot. Bonds5

About ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine

ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine (PubChem CID 143235233) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Nameethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine
PubChem CID143235233
Molecular FormulaC26H37NO2S
Molecular Weight427.65 g/mol
Exact Mass427.25
IUPAC Nameethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine
SMILESCC.COc1ccc(-c2ccc(SC)cc2)cc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C24H31NO2S.C2H6/c1-26-24-8-5-20(18-3-6-22(28-2)7-4-18)17-23(24)19-9-13-25(14-10-19)21-11-15-27-16-12-21;1-2/h3-8,17,19,21H,9-16H2,1-2H3;1-2H3
InChIKeyMYMYSXLKSKJDRD-UHFFFAOYSA-N
XLogP6.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2,5-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine
CID 95135764
[4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine
CID 70798126
4-(3,5-difluoro-2-methoxyphenyl)-1-(oxan-4-yl)piperidine
CID 58772339
4-(5-chloro-2-methoxyphenyl)-1-(oxan-4-ylmethyl)piperidine
CID 58771940
1-[2-chloro-4-[3-(1-cyclohexylpiperidin-4-yl)-4-methoxyphenyl]phenyl]ethanone
CID 163426388
4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline
CID 88979595
4-(5-fluoro-2-methoxyphenyl)-1-(4-propylcyclohexyl)piperidine
CID 58771936
ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58772362
3-[4-[[3-(1-cyclopentylpiperidin-4-yl)-4-methoxyphenyl]carbamoyl]phenyl]benzamide
CID 10255319
N-[4-[3-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]acetamide
CID 58772355
3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]aniline
CID 118980027
1-[(2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methoxyphenyl)phenyl]piperidine
CID 58772181

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine?
The IUPAC name of ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine (CID 143235233) is ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine is CC.COc1ccc(-c2ccc(SC)cc2)cc1C1CCN(C2CCOCC2)CC1.
What is the InChIKey of ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine?
The InChIKey is MYMYSXLKSKJDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S.C2H6/c1-26-24-8-5-20(18-3-6-22(28-2)7-4-18)17-23(24)19-9-13-25(14-10-19)21-11-15-27-16-12-21;1-2/h3-8,17,19,21H,9-16H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine?
ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine has a molecular weight of 427.65 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 143235233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).