3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal

C18H20FN3O4S — CID 146242907

IUPAC3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
SMILESO=CCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C18H20FN3O4S/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/h3-6,9,13H,1-2,7-8,10-12H2
InChIKeyWGLHYAYZHJKKAT-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.80
Rot. Bonds6

About 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal

3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal (PubChem CID 146242907) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
PubChem CID146242907
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
SMILESO=CCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C18H20FN3O4S/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/h3-6,9,13H,1-2,7-8,10-12H2
InChIKeyWGLHYAYZHJKKAT-UHFFFAOYSA-N
XLogP0.80
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-Fluorophenyl)methylsulfonyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 23061236
3-[2-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 129198201
3-[6-(1,1-Dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
CID 146242906
3-[4-[(4-Fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242960
5-Bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
CID 146242978
1-[4-[(4-Fluorophenyl)methyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperidine-4-carboxamide
CID 146243018
3-[4-[(4-Fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146243028
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146243107
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
3-[6-[4-(1-Aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
CID 146251980
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-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal (CID 146242907) is 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal is O=CCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The InChIKey is WGLHYAYZHJKKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/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/h3-6,9,13H,1-2,7-8,10-12H2.
What are the key properties of 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal has a molecular weight of 393.44 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146242907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).