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

C17H17FN2OS — CID 840243

IUPAC(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H17FN2OS/c18-14-3-5-15(6-4-14)19-9-11-20(12-10-19)17(21)8-7-16-2-1-13-22-16/h1-8,13H,9-12H2/b8-7+
InChIKeyBRKGWMDRRJXWFS-BQYQJAHWSA-N
MW316.40 g/mol
LogP3.25
Rot. Bonds3

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

(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 840243) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID840243
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H17FN2OS/c18-14-3-5-15(6-4-14)19-9-11-20(12-10-19)17(21)8-7-16-2-1-13-22-16/h1-8,13H,9-12H2/b8-7+
InChIKeyBRKGWMDRRJXWFS-BQYQJAHWSA-N
XLogP3.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.25
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-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 840243) is (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BRKGWMDRRJXWFS-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17FN2OS/c18-14-3-5-15(6-4-14)19-9-11-20(12-10-19)17(21)8-7-16-2-1-13-22-16/h1-8,13H,9-12H2/b8-7+.
What are the key properties of (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 316.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 840243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).