2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride

C16H24Cl3N3OS — CID 73167593

IUPAC2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride
SMILESCl.Cl.Cl.OC(CN1CCN(Cc2cccnc2)CC1)c1cccs1
InChIInChI=1S/C16H21N3OS.3ClH/c20-15(16-4-2-10-21-16)13-19-8-6-18(7-9-19)12-14-3-1-5-17-11-14;;;/h1-5,10-11,15,20H,6-9,12-13H2;3*1H
InChIKeyOLBQWCBMKJVCSF-UHFFFAOYSA-N
MW412.81 g/mol
LogP3.26
Rot. Bonds5

About 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride

2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride (PubChem CID 73167593) has the molecular formula C16H24Cl3N3OS and a molecular weight of 412.81 g/mol. Its IUPAC name is 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride.

Molecular Properties

Compound Name2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride
PubChem CID73167593
Molecular FormulaC16H24Cl3N3OS
Molecular Weight412.81 g/mol
Exact Mass411.07
IUPAC Name2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride
SMILESCl.Cl.Cl.OC(CN1CCN(Cc2cccnc2)CC1)c1cccs1
InChIInChI=1S/C16H21N3OS.3ClH/c20-15(16-4-2-10-21-16)13-19-8-6-18(7-9-19)12-14-3-1-5-17-11-14;;;/h1-5,10-11,15,20H,6-9,12-13H2;3*1H
InChIKeyOLBQWCBMKJVCSF-UHFFFAOYSA-N
XLogP3.26
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride?
The IUPAC name of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride (CID 73167593) is 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride.
What is the SMILES notation for 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride?
The canonical SMILES for 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride is Cl.Cl.Cl.OC(CN1CCN(Cc2cccnc2)CC1)c1cccs1.
What is the InChIKey of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride?
The InChIKey is OLBQWCBMKJVCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.3ClH/c20-15(16-4-2-10-21-16)13-19-8-6-18(7-9-19)12-14-3-1-5-17-11-14;;;/h1-5,10-11,15,20H,6-9,12-13H2;3*1H.
What are the key properties of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride?
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride has a molecular weight of 412.81 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-thiophen-2-ylethanol;trihydrochloride is sourced from PubChem (CID 73167593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).