3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal

C18H20FN3O2S — CID 175099777

IUPAC3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal
SMILESO=CCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCSCC2)n1
InChIInChI=1S/C18H20FN3O2S/c19-15-5-3-14(4-6-15)12-22-13-16(2-1-9-23)20-17(18(22)24)21-7-10-25-11-8-21/h3-6,9,13H,1-2,7-8,10-12H2
InChIKeyNMWMAYFXJUKEMS-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.12
Rot. Bonds6

About 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal

3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal (PubChem CID 175099777) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal
PubChem CID175099777
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal
SMILESO=CCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCSCC2)n1
InChIInChI=1S/C18H20FN3O2S/c19-15-5-3-14(4-6-15)12-22-13-16(2-1-9-23)20-17(18(22)24)21-7-10-25-11-8-21/h3-6,9,13H,1-2,7-8,10-12H2
InChIKeyNMWMAYFXJUKEMS-UHFFFAOYSA-N
XLogP2.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146243082
3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146243049
1-benzyl-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)pyrazin-2-one
CID 146242948
1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146251830
3-[(4-fluorophenyl)methylsulfonyl]-1,3-thiazolidine
CID 122332182
5-(4-fluorophenyl)-4-propyl-6-thiomorpholin-4-ylpyrimidin-2-amine
CID 121292872
4-[(4-fluorophenyl)methyl]thiomorpholine-3,5-dione
CID 5102084
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621733
7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-2H-pyrrolo[3,4-g][1,2,4]benzotriazin-8-one
CID 136610854
3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal
CID 143453749
2-[(4-fluorophenyl)methyl]isoquinolin-1-one
CID 9354445
1-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520207

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal (CID 175099777) is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal is O=CCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCSCC2)n1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal?
The InChIKey is NMWMAYFXJUKEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c19-15-5-3-14(4-6-15)12-22-13-16(2-1-9-23)20-17(18(22)24)21-7-10-25-11-8-21/h3-6,9,13H,1-2,7-8,10-12H2.
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal?
3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal has a molecular weight of 361.44 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-6-thiomorpholin-4-ylpyrazin-2-yl]propanal is sourced from PubChem (CID 175099777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).