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

C18H19FN2OS — CID 4604047

IUPAC3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one
SMILESCN1CCN(C(=O)C(=Cc2ccc(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
InChIKeyHQSJEBBDAOEZLA-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.20
Rot. Bonds3

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

3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one (PubChem CID 4604047) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one
PubChem CID4604047
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one
SMILESCN1CCN(C(=O)C(=Cc2ccc(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
InChIKeyHQSJEBBDAOEZLA-UHFFFAOYSA-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-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5435556
(E)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enamide
CID 2338665
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-diphenylprop-2-en-1-one
CID 6294212
(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one
CID 24669731
N-[1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355117
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 39652535
1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 69375076
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083
3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91068364
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one (CID 4604047) is 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one is CN1CCN(C(=O)C(=Cc2ccc(F)cc2)c2ccsc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one?
The InChIKey is HQSJEBBDAOEZLA-UHFFFAOYSA-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.
What are the key properties of 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one?
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 3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-2-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 4604047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).