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

C15H17BrFN3O3S — CID 146242976

IUPAC5-bromo-3-(1,1-dihydroxy-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/C15H17BrFN3O3S/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/h1-4,10,22-23H,5-9H2
InChIKeyLQPBBCUFTHGUSE-UHFFFAOYSA-N
MW418.29 g/mol
LogP2.76
Rot. Bonds3

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

5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one (PubChem CID 146242976) has the molecular formula C15H17BrFN3O3S and a molecular weight of 418.29 g/mol. Its IUPAC name is 5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
PubChem CID146242976
Molecular FormulaC15H17BrFN3O3S
Molecular Weight418.29 g/mol
Exact Mass417.02
IUPAC Name5-bromo-3-(1,1-dihydroxy-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/C15H17BrFN3O3S/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/h1-4,10,22-23H,5-9H2
InChIKeyLQPBBCUFTHGUSE-UHFFFAOYSA-N
XLogP2.76
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The IUPAC name of 5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one (CID 146242976) is 5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one.
What is the SMILES notation for 5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The canonical SMILES for 5-bromo-3-(1,1-dihydroxy-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-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
The InChIKey is LQPBBCUFTHGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O3S/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/h1-4,10,22-23H,5-9H2.
What are the key properties of 5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one?
5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one has a molecular weight of 418.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one is sourced from PubChem (CID 146242976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).