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

C18H19FN2OS — CID 2338677

IUPAC(E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one
SMILESCN1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C18H19FN2OS/c1-20-7-9-21(10-8-20)18(22)17(15-6-11-23-13-15)12-14-2-4-16(19)5-3-14/h2-6,11-13H,7-10H2,1H3/b17-12+
InChIKeyHQSJEBBDAOEZLA-SFQUDFHCSA-N
MW330.43 g/mol
LogP3.20
Rot. Bonds3

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

(E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one (PubChem CID 2338677) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one
PubChem CID2338677
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name(E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one
SMILESCN1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C18H19FN2OS/c1-20-7-9-21(10-8-20)18(22)17(15-6-11-23-13-15)12-14-2-4-16(19)5-3-14/h2-6,11-13H,7-10H2,1H3/b17-12+
InChIKeyHQSJEBBDAOEZLA-SFQUDFHCSA-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

(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
N-[1-(2,4-difluorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 16281807
4-Benzylpiperazinyl 2-thienyl ketone
CID 757483
(E)-N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67511313
Thiophene-2-carboxamide, N-benzyl-N-tert-butyl-
CID 574008
N-benzyl-N-(propan-2-yl)thiophene-2-carboxamide
CID 668925
[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-[(5-Bromo-2-thienyl)carbonyl]-4-(3-phenyl-2-propen-1-yl)piperazine
CID 1246367
1-(2-Phenylethyl)-4-(2-thienylcarbonyl)piperazine
CID 1246520
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 2569251

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one (CID 2338677) is (E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one is CN1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one?
The InChIKey is HQSJEBBDAOEZLA-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-20-7-9-21(10-8-20)18(22)17(15-6-11-23-13-15)12-14-2-4-16(19)5-3-14/h2-6,11-13H,7-10H2,1H3/b17-12+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-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)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 2338677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).