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

C28H33NO3S — CID 70686449

IUPAC1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H33NO3S/c1-32-26-12-14-27(15-13-26)33-21-25(30)20-29-18-16-24(17-19-29)28(31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24-25,30-31H,16-21H2,1H3
InChIKeyDGBNDSUQEYGHKU-UHFFFAOYSA-N
MW463.64 g/mol
LogP4.80
Rot. Bonds9

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

1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 70686449) has the molecular formula C28H33NO3S and a molecular weight of 463.64 g/mol. Its IUPAC name is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID70686449
Molecular FormulaC28H33NO3S
Molecular Weight463.64 g/mol
Exact Mass463.22
IUPAC Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H33NO3S/c1-32-26-12-14-27(15-13-26)33-21-25(30)20-29-18-16-24(17-19-29)28(31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24-25,30-31H,16-21H2,1H3
InChIKeyDGBNDSUQEYGHKU-UHFFFAOYSA-N
XLogP4.80
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol (CID 70686449) is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol is COc1ccc(SCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is DGBNDSUQEYGHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3S/c1-32-26-12-14-27(15-13-26)33-21-25(30)20-29-18-16-24(17-19-29)28(31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24-25,30-31H,16-21H2,1H3.
What are the key properties of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 463.64 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70686449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).