5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol

C29H35NO4S — CID 22126831

IUPAC5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
SMILESCSc1ccc(COC2CNCC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H35NO4S/c1-35-26-14-8-23(9-15-26)21-34-28-19-30-18-27(31)29(28)24-10-12-25(13-11-24)33-17-5-16-32-20-22-6-3-2-4-7-22/h2-4,6-15,27-31H,5,16-21H2,1H3
InChIKeyPYSFGZMAOLCJNQ-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.03
Rot. Bonds12

About 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol

5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol (PubChem CID 22126831) has the molecular formula C29H35NO4S and a molecular weight of 493.67 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
PubChem CID22126831
Molecular FormulaC29H35NO4S
Molecular Weight493.67 g/mol
Exact Mass493.23
IUPAC Name5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
SMILESCSc1ccc(COC2CNCC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H35NO4S/c1-35-26-14-8-23(9-15-26)21-34-28-19-30-18-27(31)29(28)24-10-12-25(13-11-24)33-17-5-16-32-20-22-6-3-2-4-7-22/h2-4,6-15,27-31H,5,16-21H2,1H3
InChIKeyPYSFGZMAOLCJNQ-UHFFFAOYSA-N
XLogP5.03
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127768
5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
CID 22126606
5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127981
(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 57217168
(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol
CID 69102029
4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine
CID 10304248
4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
CID 70091294
3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128293
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine
CID 18793416
6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22128155
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine
CID 22127629

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The IUPAC name of 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol (CID 22126831) is 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol is CSc1ccc(COC2CNCC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The InChIKey is PYSFGZMAOLCJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4S/c1-35-26-14-8-23(9-15-26)21-34-28-19-30-18-27(31)29(28)24-10-12-25(13-11-24)33-17-5-16-32-20-22-6-3-2-4-7-22/h2-4,6-15,27-31H,5,16-21H2,1H3.
What are the key properties of 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol has a molecular weight of 493.67 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol is sourced from PubChem (CID 22126831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).