1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol

C28H33NO2S — CID 70682188

IUPAC1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H33NO2S/c1-22-12-14-27(15-13-22)32-21-26(30)20-29-18-16-25(17-19-29)28(31,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-26,30-31H,16-21H2,1H3
InChIKeyDWHZBTIUUJJUFG-UHFFFAOYSA-N
MW447.64 g/mol
LogP5.10
Rot. Bonds8

About 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol

1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol (PubChem CID 70682188) has the molecular formula C28H33NO2S and a molecular weight of 447.64 g/mol. Its IUPAC name is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
PubChem CID70682188
Molecular FormulaC28H33NO2S
Molecular Weight447.64 g/mol
Exact Mass447.22
IUPAC Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
SMILESCc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H33NO2S/c1-22-12-14-27(15-13-22)32-21-26(30)20-29-18-16-25(17-19-29)28(31,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-26,30-31H,16-21H2,1H3
InChIKeyDWHZBTIUUJJUFG-UHFFFAOYSA-N
XLogP5.10
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol (CID 70682188) is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol is Cc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol?
The InChIKey is DWHZBTIUUJJUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2S/c1-22-12-14-27(15-13-22)32-21-26(30)20-29-18-16-25(17-19-29)28(31,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-26,30-31H,16-21H2,1H3.
What are the key properties of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol?
1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol has a molecular weight of 447.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70682188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).