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

C18H22FN3O4S — CID 146242906

IUPAC3-[6-(1,1-dihydroxy-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/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/h3-6,9,13,25-26H,1-2,7-8,10-12H2
InChIKeyOUZZKLMEVXANPI-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.13
Rot. Bonds6

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

3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal (PubChem CID 146242906) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
PubChem CID146242906
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name3-[6-(1,1-dihydroxy-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/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/h3-6,9,13,25-26H,1-2,7-8,10-12H2
InChIKeyOUZZKLMEVXANPI-UHFFFAOYSA-N
XLogP2.13
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal (CID 146242906) is 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[6-(1,1-dihydroxy-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-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The InChIKey is OUZZKLMEVXANPI-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/h3-6,9,13,25-26H,1-2,7-8,10-12H2.
What are the key properties of 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal has a molecular weight of 395.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146242906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).