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

C18H22FN3O4S — CID 146251979

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
SMILESO=c1c(N2CCS(=O)(=O)CC2)nc(CCCO)cn1Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O4S/c19-15-5-3-14(4-6-15)12-22-13-16(2-1-9-23)20-17(18(22)24)21-7-10-27(25,26)11-8-21/h3-6,13,23H,1-2,7-12H2
InChIKeyOTKSKKANZNLLMN-UHFFFAOYSA-N
MW395.46 g/mol
LogP0.59
Rot. Bonds6

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

3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one (PubChem CID 146251979) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
PubChem CID146251979
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
SMILESO=c1c(N2CCS(=O)(=O)CC2)nc(CCCO)cn1Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O4S/c19-15-5-3-14(4-6-15)12-22-13-16(2-1-9-23)20-17(18(22)24)21-7-10-27(25,26)11-8-21/h3-6,13,23H,1-2,7-12H2
InChIKeyOTKSKKANZNLLMN-UHFFFAOYSA-N
XLogP0.59
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(2-Fluorophenyl)methylsulfonyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 23061236
3-[6-(1,1-Dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
CID 146242906
3-[6-(1,1-Dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
CID 146242907
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
5-Bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
CID 146242978
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146243082
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146243107
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
CID 146251868
5-(3-Aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
CID 146251976
3-[4-(1-Aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
CID 146251978
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
CID 146252133

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one (CID 146251979) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one is O=c1c(N2CCS(=O)(=O)CC2)nc(CCCO)cn1Cc1ccc(F)cc1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one?
The InChIKey is OTKSKKANZNLLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c19-15-5-3-14(4-6-15)12-22-13-16(2-1-9-23)20-17(18(22)24)21-7-10-27(25,26)11-8-21/h3-6,13,23H,1-2,7-12H2.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one has a molecular weight of 395.46 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one is sourced from PubChem (CID 146251979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).