(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C18H21N3OS — CID 47035127

IUPAC(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C18H21N3OS/c22-18(4-3-17-2-1-15-23-17)21-13-11-20(12-14-21)10-7-16-5-8-19-9-6-16/h1-6,8-9,15H,7,10-14H2/b4-3+
InChIKeyYDZBIHIJYJHVPO-ONEGZZNKSA-N
MW327.45 g/mol
LogP2.54
Rot. Bonds5

About (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 47035127) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID47035127
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C18H21N3OS/c22-18(4-3-17-2-1-15-23-17)21-13-11-20(12-14-21)10-7-16-5-8-19-9-6-16/h1-6,8-9,15H,7,10-14H2/b4-3+
InChIKeyYDZBIHIJYJHVPO-ONEGZZNKSA-N
XLogP2.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-thiophen-2-yl-N-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2316494
3-thiophen-2-yl-N-[2-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]ethyl]prop-2-enamide;hydrochloride
CID 73242683
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 90561499
(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 94658848
(2S)-N-(3-pyridin-4-ylpropyl)-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42429855
2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 131696776
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 9397945
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 47035127) is (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(CCc2ccncc2)CC1.
What is the InChIKey of (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is YDZBIHIJYJHVPO-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18(4-3-17-2-1-15-23-17)21-13-11-20(12-14-21)10-7-16-5-8-19-9-6-16/h1-6,8-9,15H,7,10-14H2/b4-3+.
What are the key properties of (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 327.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 47035127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).