1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol

C28H34N2OS — CID 118643972

IUPAC1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H34N2OS/c31-27(22-24-10-4-1-5-11-24)23-30-18-16-29(17-19-30)20-21-32-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,27-28,31H,16-23H2
InChIKeyJGNNQJNURHXTCG-UHFFFAOYSA-N
MW446.66 g/mol
LogP4.73
Rot. Bonds10

About 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol

1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 118643972) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol
PubChem CID118643972
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC Name1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H34N2OS/c31-27(22-24-10-4-1-5-11-24)23-30-18-16-29(17-19-30)20-21-32-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,27-28,31H,16-23H2
InChIKeyJGNNQJNURHXTCG-UHFFFAOYSA-N
XLogP4.73
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol?
The IUPAC name of 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol (CID 118643972) is 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol is OC(Cc1ccccc1)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol?
The InChIKey is JGNNQJNURHXTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS/c31-27(22-24-10-4-1-5-11-24)23-30-18-16-29(17-19-30)20-21-32-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,27-28,31H,16-23H2.
What are the key properties of 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol?
1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 446.66 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 118643972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).