1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine

C26H29NO2S — CID 145113262

IUPAC1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine
SMILESCOc1cc(CN2CCC(c3ccccc3)CC2)ccc1OSc1ccc(C)cc1
InChIInChI=1S/C26H29NO2S/c1-20-8-11-24(12-9-20)30-29-25-13-10-21(18-26(25)28-2)19-27-16-14-23(15-17-27)22-6-4-3-5-7-22/h3-13,18,23H,14-17,19H2,1-2H3
InChIKeyWIXJSHHTFCDBJQ-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.47
Rot. Bonds7

About 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine

1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine (PubChem CID 145113262) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine
PubChem CID145113262
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine
SMILESCOc1cc(CN2CCC(c3ccccc3)CC2)ccc1OSc1ccc(C)cc1
InChIInChI=1S/C26H29NO2S/c1-20-8-11-24(12-9-20)30-29-25-13-10-21(18-26(25)28-2)19-27-16-14-23(15-17-27)22-6-4-3-5-7-22/h3-13,18,23H,14-17,19H2,1-2H3
InChIKeyWIXJSHHTFCDBJQ-UHFFFAOYSA-N
XLogP6.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
4-(3-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine
CID 143844353
1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine
CID 170743702
5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione
CID 23108975
1-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-(4-methoxyphenyl)piperidine
CID 174930098
1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine
CID 143148512
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
4-[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138378750
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 163328607

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine?
The IUPAC name of 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine (CID 145113262) is 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine?
The canonical SMILES for 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine is COc1cc(CN2CCC(c3ccccc3)CC2)ccc1OSc1ccc(C)cc1.
What is the InChIKey of 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine?
The InChIKey is WIXJSHHTFCDBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-20-8-11-24(12-9-20)30-29-25-13-10-21(18-26(25)28-2)19-27-16-14-23(15-17-27)22-6-4-3-5-7-22/h3-13,18,23H,14-17,19H2,1-2H3.
What are the key properties of 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine?
1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine has a molecular weight of 419.59 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine is sourced from PubChem (CID 145113262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).