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

C15H15BrFN3O3S — CID 146242978

IUPAC5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
SMILESO=c1c(N2CCS(=O)(=O)CC2)nc(Br)cn1Cc1ccc(F)cc1
InChIInChI=1S/C15H15BrFN3O3S/c16-13-10-20(9-11-1-3-12(17)4-2-11)15(21)14(18-13)19-5-7-24(22,23)8-6-19/h1-4,10H,5-9H2
InChIKeySDAKOVJNABKXEK-UHFFFAOYSA-N
MW416.27 g/mol
LogP1.43
Rot. Bonds3

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

5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one (PubChem CID 146242978) has the molecular formula C15H15BrFN3O3S and a molecular weight of 416.27 g/mol. Its IUPAC name is 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
PubChem CID146242978
Molecular FormulaC15H15BrFN3O3S
Molecular Weight416.27 g/mol
Exact Mass415.00
IUPAC Name5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
SMILESO=c1c(N2CCS(=O)(=O)CC2)nc(Br)cn1Cc1ccc(F)cc1
InChIInChI=1S/C15H15BrFN3O3S/c16-13-10-20(9-11-1-3-12(17)4-2-11)15(21)14(18-13)19-5-7-24(22,23)8-6-19/h1-4,10H,5-9H2
InChIKeySDAKOVJNABKXEK-UHFFFAOYSA-N
XLogP1.43
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(2-Fluorophenyl)methylsulfonyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 23061236
3-[4-[(2-Fluorophenyl)methylsulfinyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 23061280
3-[6-(1,1-Dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
CID 146242907
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
5-Bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
CID 146242976
5-Bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
CID 146251974
5-Bromo-1-[(4-fluorophenyl)methyl]-3-thiomorpholin-4-ylpyrazin-2-one
CID 146251975
5-(3-Aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
CID 146251976
3-(1,1-Dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
CID 146251979
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
CID 146252133
1-[(4-Fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
CID 146252165

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The IUPAC name of 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one (CID 146242978) is 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one.
What is the SMILES notation for 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The canonical SMILES for 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one is O=c1c(N2CCS(=O)(=O)CC2)nc(Br)cn1Cc1ccc(F)cc1.
What is the InChIKey of 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The InChIKey is SDAKOVJNABKXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O3S/c16-13-10-20(9-11-1-3-12(17)4-2-11)15(21)14(18-13)19-5-7-24(22,23)8-6-19/h1-4,10H,5-9H2.
What are the key properties of 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one has a molecular weight of 416.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one is sourced from PubChem (CID 146242978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).