(E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C17H18N2OS — CID 840227

IUPAC(E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18N2OS/c20-17(9-8-16-7-4-14-21-16)19-12-10-18(11-13-19)15-5-2-1-3-6-15/h1-9,14H,10-13H2/b9-8+
InChIKeyDXDYJYNATMSOPE-CMDGGOBGSA-N
MW298.41 g/mol
LogP3.11
Rot. Bonds3

About (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 840227) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID840227
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18N2OS/c20-17(9-8-16-7-4-14-21-16)19-12-10-18(11-13-19)15-5-2-1-3-6-15/h1-9,14H,10-13H2/b9-8+
InChIKeyDXDYJYNATMSOPE-CMDGGOBGSA-N
XLogP3.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 840227) is (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is DXDYJYNATMSOPE-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18N2OS/c20-17(9-8-16-7-4-14-21-16)19-12-10-18(11-13-19)15-5-2-1-3-6-15/h1-9,14H,10-13H2/b9-8+.
What are the key properties of (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 298.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-phenylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 840227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).