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

C27H32FN3O3S — CID 54739600

IUPAC3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c([C@H](c2ccc(SC)cc2)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C27H32FN3O3S/c1-19-18-24(32)25(27(33)31(19)16-17-34-2)26(20-8-10-21(35-3)11-9-20)30-14-12-29(13-15-30)23-7-5-4-6-22(23)28/h4-11,18,26,32H,12-17H2,1-3H3/t26-/m0/s1
InChIKeyWYQDXLFAQWYMAL-SANMLTNESA-N
MW497.64 g/mol
LogP4.28
Rot. Bonds8

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

3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54739600) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID54739600
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC Name3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c([C@H](c2ccc(SC)cc2)N2CCN(c3ccccc3F)CC2)c1=O
InChIInChI=1S/C27H32FN3O3S/c1-19-18-24(32)25(27(33)31(19)16-17-34-2)26(20-8-10-21(35-3)11-9-20)30-14-12-29(13-15-30)23-7-5-4-6-22(23)28/h4-11,18,26,32H,12-17H2,1-3H3/t26-/m0/s1
InChIKeyWYQDXLFAQWYMAL-SANMLTNESA-N
XLogP4.28
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54692623
3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739499
3-[(R)-(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739569
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(R)-(4-methylsulfanylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]pyridin-2-one
CID 54739605
3-[(2-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54692612
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one
CID 54721042
1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54729093
3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
CID 54739382
3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739575
3-[(2-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54703761
1-ethyl-4-hydroxy-6-methyl-3-[(4-methylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methyl]pyridin-2-one
CID 54729067
1-ethyl-3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54739334

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54739600) is 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is COCCn1c(C)cc(O)c([C@H](c2ccc(SC)cc2)N2CCN(c3ccccc3F)CC2)c1=O.
What is the InChIKey of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is WYQDXLFAQWYMAL-SANMLTNESA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-19-18-24(32)25(27(33)31(19)16-17-34-2)26(20-8-10-21(35-3)11-9-20)30-14-12-29(13-15-30)23-7-5-4-6-22(23)28/h4-11,18,26,32H,12-17H2,1-3H3/t26-/m0/s1.
What are the key properties of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 497.64 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54739600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).