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

C18H19FN2OS — CID 2334693

IUPAC(E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCN1CCN(C(=O)/C(=C/c2cccs2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2OS/c1-20-8-10-21(11-9-20)18(22)17(13-16-3-2-12-23-16)14-4-6-15(19)7-5-14/h2-7,12-13H,8-11H2,1H3/b17-13+
InChIKeyFARYQLFTDWSMSG-GHRIWEEISA-N
MW330.43 g/mol
LogP3.20
Rot. Bonds3

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

(E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 2334693) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID2334693
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name(E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCN1CCN(C(=O)/C(=C/c2cccs2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2OS/c1-20-8-10-21(11-9-20)18(22)17(13-16-3-2-12-23-16)14-4-6-15(19)7-5-14/h2-7,12-13H,8-11H2,1H3/b17-13+
InChIKeyFARYQLFTDWSMSG-GHRIWEEISA-N
XLogP3.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.20
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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Related Compounds

Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 6466553
N-[1-(2,4-difluorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 16281807
4-Benzylpiperazinyl 2-thienyl ketone
CID 757483
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
[4-(1-Benzylpiperidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 1131749
2,2-Diphenyl-1-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-ethanone
CID 1147951
1-(2-Phenylethyl)-4-(2-thienylcarbonyl)piperazine
CID 1246520
1-[(5-Methyl-4-phenyl-3-thienyl)carbonyl]-4-(methylsulfonyl)piperazine
CID 1246755
4-fluoro-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3235762

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 2334693) is (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is CN1CCN(C(=O)/C(=C/c2cccs2)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is FARYQLFTDWSMSG-GHRIWEEISA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-20-8-10-21(11-9-20)18(22)17(13-16-3-2-12-23-16)14-4-6-15(19)7-5-14/h2-7,12-13H,8-11H2,1H3/b17-13+.
What are the key properties of (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 330.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2334693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).