1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one

C26H30FN3O2S — CID 54692555

IUPAC1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C26H30FN3O2S/c1-4-30-18(2)17-23(31)24(26(30)32)25(19-9-11-20(33-3)12-10-19)29-15-13-28(14-16-29)22-8-6-5-7-21(22)27/h5-12,17,25,31H,4,13-16H2,1-3H3
InChIKeyWHWUCVZHONMQDM-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.65
Rot. Bonds6

About 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one

1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54692555) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID54692555
Molecular FormulaC26H30FN3O2S
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC Name1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C26H30FN3O2S/c1-4-30-18(2)17-23(31)24(26(30)32)25(19-9-11-20(33-3)12-10-19)29-15-13-28(14-16-29)22-8-6-5-7-21(22)27/h5-12,17,25,31H,4,13-16H2,1-3H3
InChIKeyWHWUCVZHONMQDM-UHFFFAOYSA-N
XLogP4.65
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one (CID 54692555) is 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(c3ccccc3F)CC2)c1=O.
What is the InChIKey of 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is WHWUCVZHONMQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-4-30-18(2)17-23(31)24(26(30)32)25(19-9-11-20(33-3)12-10-19)29-15-13-28(14-16-29)22-8-6-5-7-21(22)27/h5-12,17,25,31H,4,13-16H2,1-3H3.
What are the key properties of 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one?
1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 467.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54692555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).