3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol

C13H22N2O2S — CID 3720643

IUPAC3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCN(CCc2cccs2)CC1
InChIInChI=1S/C13H22N2O2S/c16-11-12(17)10-15-7-5-14(6-8-15)4-3-13-2-1-9-18-13/h1-2,9,12,16-17H,3-8,10-11H2
InChIKeyWLTPOOXDYLNVKL-UHFFFAOYSA-N
MW270.40 g/mol
LogP0.26
Rot. Bonds6

About 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol

3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol (PubChem CID 3720643) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol
PubChem CID3720643
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCN(CCc2cccs2)CC1
InChIInChI=1S/C13H22N2O2S/c16-11-12(17)10-15-7-5-14(6-8-15)4-3-13-2-1-9-18-13/h1-2,9,12,16-17H,3-8,10-11H2
InChIKeyWLTPOOXDYLNVKL-UHFFFAOYSA-N
XLogP0.26
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol (CID 3720643) is 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol is OCC(O)CN1CCN(CCc2cccs2)CC1.
What is the InChIKey of 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol?
The InChIKey is WLTPOOXDYLNVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c16-11-12(17)10-15-7-5-14(6-8-15)4-3-13-2-1-9-18-13/h1-2,9,12,16-17H,3-8,10-11H2.
What are the key properties of 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol?
3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol has a molecular weight of 270.40 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propane-1,2-diol is sourced from PubChem (CID 3720643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).