2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

C21H26N4OS — CID 45226325

IUPAC2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cccn2-c2ccccn2)CCN1Cc1cccs1
InChIInChI=1S/C21H26N4OS/c26-13-8-18-15-23(11-12-24(18)17-20-6-4-14-27-20)16-19-5-3-10-25(19)21-7-1-2-9-22-21/h1-7,9-10,14,18,26H,8,11-13,15-17H2
InChIKeyIAXLMQHSGGUOHK-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.00
Rot. Bonds7

About 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 45226325) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
PubChem CID45226325
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cccn2-c2ccccn2)CCN1Cc1cccs1
InChIInChI=1S/C21H26N4OS/c26-13-8-18-15-23(11-12-24(18)17-20-6-4-14-27-20)16-19-5-3-10-25(19)21-7-1-2-9-22-21/h1-7,9-10,14,18,26H,8,11-13,15-17H2
InChIKeyIAXLMQHSGGUOHK-UHFFFAOYSA-N
XLogP3.00
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (CID 45226325) is 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is OCCC1CN(Cc2cccn2-c2ccccn2)CCN1Cc1cccs1.
What is the InChIKey of 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is IAXLMQHSGGUOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-13-8-18-15-23(11-12-24(18)17-20-6-4-14-27-20)16-19-5-3-10-25(19)21-7-1-2-9-22-21/h1-7,9-10,14,18,26H,8,11-13,15-17H2.
What are the key properties of 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 382.53 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45226325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).