3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal

C18H21FN4O2S — CID 153363078

IUPAC3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
SMILESCSN1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H21FN4O2S/c1-26-22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,12-13H,2-3,8-11H2,1H3
InChIKeyZISALUQAJYGIBD-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.90
Rot. Bonds6

About 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal

3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal (PubChem CID 153363078) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
PubChem CID153363078
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
SMILESCSN1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H21FN4O2S/c1-26-22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,12-13H,2-3,8-11H2,1H3
InChIKeyZISALUQAJYGIBD-UHFFFAOYSA-N
XLogP1.90
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-Fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 2772191
2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 2772181
3-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)-6-propylpyrimidin-4(3H)-one
CID 45535033
1-Ethyl-3-(4-propanoylpiperazin-1-yl)quinoxalin-2-one
CID 50837376
3-(4-butyrylpiperazino)-1-ethyl-2(1H)-quinoxalinone
CID 50837390
3-(4-Propanoylpiperazin-1-YL)-1-propyl-1,2-dihydroquinoxalin-2-one
CID 53131520
4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
3-[4-(4-Fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoic acid
CID 146242961
3-[4-(4-Fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242973
Ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146243005
3-[4-(4-Fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146243015

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal (CID 153363078) is 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal is CSN1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The InChIKey is ZISALUQAJYGIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-26-22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,12-13H,2-3,8-11H2,1H3.
What are the key properties of 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal has a molecular weight of 376.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 153363078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).