1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol

C32H34N2O2S — CID 19958850

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol
SMILESOC(COc1ccccc1/C=C/c1ccsc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H34N2O2S/c35-30(24-36-31-14-8-7-9-27(31)16-15-26-17-22-37-25-26)23-33-18-20-34(21-19-33)32(28-10-3-1-4-11-28)29-12-5-2-6-13-29/h1-17,22,25,30,32,35H,18-21,23-24H2/b16-15+
InChIKeyXFHDCFJEPUTZLX-FOCLMDBBSA-N
MW510.70 g/mol
LogP6.07
Rot. Bonds10

About 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol (PubChem CID 19958850) has the molecular formula C32H34N2O2S and a molecular weight of 510.70 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol
PubChem CID19958850
Molecular FormulaC32H34N2O2S
Molecular Weight510.70 g/mol
Exact Mass510.23
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol
SMILESOC(COc1ccccc1/C=C/c1ccsc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H34N2O2S/c35-30(24-36-31-14-8-7-9-27(31)16-15-26-17-22-37-25-26)23-33-18-20-34(21-19-33)32(28-10-3-1-4-11-28)29-12-5-2-6-13-29/h1-17,22,25,30,32,35H,18-21,23-24H2/b16-15+
InChIKeyXFHDCFJEPUTZLX-FOCLMDBBSA-N
XLogP6.07
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol (CID 19958850) is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol is OC(COc1ccccc1/C=C/c1ccsc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol?
The InChIKey is XFHDCFJEPUTZLX-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H34N2O2S/c35-30(24-36-31-14-8-7-9-27(31)16-15-26-17-22-37-25-26)23-33-18-20-34(21-19-33)32(28-10-3-1-4-11-28)29-12-5-2-6-13-29/h1-17,22,25,30,32,35H,18-21,23-24H2/b16-15+.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol has a molecular weight of 510.70 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-thiophen-3-ylethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).