(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C16H18N2OS2 — CID 78801518

IUPAC(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H18N2OS2/c19-16(6-5-14-3-1-11-20-14)18-9-7-17(8-10-18)13-15-4-2-12-21-15/h1-6,11-12H,7-10,13H2/b6-5+
InChIKeyZBXUZWMKJFIHMJ-AATRIKPKSA-N
MW318.47 g/mol
LogP3.17
Rot. Bonds4

About (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 78801518) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID78801518
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H18N2OS2/c19-16(6-5-14-3-1-11-20-14)18-9-7-17(8-10-18)13-15-4-2-12-21-15/h1-6,11-12H,7-10,13H2/b6-5+
InChIKeyZBXUZWMKJFIHMJ-AATRIKPKSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.17
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

3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 9397945
(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 94658848
(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
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
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-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201

Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 78801518) is (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZBXUZWMKJFIHMJ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N2OS2/c19-16(6-5-14-3-1-11-20-14)18-9-7-17(8-10-18)13-15-4-2-12-21-15/h1-6,11-12H,7-10,13H2/b6-5+.
What are the key properties of (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 318.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78801518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).