5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one

C16H18BrFN4OS — CID 146251974

IUPAC5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
SMILESCSN1CCN(c2nc(Br)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C16H18BrFN4OS/c1-24-22-8-6-20(7-9-22)15-16(23)21(11-14(17)19-15)10-12-2-4-13(18)5-3-12/h2-5,11H,6-10H2,1H3
InChIKeyXHLBJXFQWRJUEA-UHFFFAOYSA-N
MW413.32 g/mol
LogP2.59
Rot. Bonds4

About 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one

5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one (PubChem CID 146251974) has the molecular formula C16H18BrFN4OS and a molecular weight of 413.32 g/mol. Its IUPAC name is 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
PubChem CID146251974
Molecular FormulaC16H18BrFN4OS
Molecular Weight413.32 g/mol
Exact Mass412.04
IUPAC Name5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
SMILESCSN1CCN(c2nc(Br)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C16H18BrFN4OS/c1-24-22-8-6-20(7-9-22)15-16(23)21(11-14(17)19-15)10-12-2-4-13(18)5-3-12/h2-5,11H,6-10H2,1H3
InChIKeyXHLBJXFQWRJUEA-UHFFFAOYSA-N
XLogP2.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-(3-fluorophenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813925
1-Ethyl-3-{[(4-fluorophenyl)methyl]amino}-1,2-dihydropyrazin-2-one
CID 53015094
3-Piperazin-1-yl-1-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-one
CID 10245675
5-Bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one
CID 21089598
3-[4-[(2-Fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 23061187
3-[4-[2-(3-Fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 69354573
1-(2,4,5-Trifluorobenzyl)-3-(4-tert-butoxycarbonyl-1-piperazinyl)-2(1h)-pyrazinone
CID 69366630
3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 87796670
5-Bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146242923
5-Bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146242950
3-[4-[(4-Fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242960
5-Bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
CID 146242976

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one (CID 146251974) is 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one is CSN1CCN(c2nc(Br)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The InChIKey is XHLBJXFQWRJUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4OS/c1-24-22-8-6-20(7-9-22)15-16(23)21(11-14(17)19-15)10-12-2-4-13(18)5-3-12/h2-5,11H,6-10H2,1H3.
What are the key properties of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one has a molecular weight of 413.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 146251974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).