1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one

C21H29N3O2S — CID 54692552

IUPAC1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(C)CC2)c1=O
InChIInChI=1S/C21H29N3O2S/c1-5-24-15(2)14-18(25)19(21(24)26)20(23-12-10-22(3)11-13-23)16-6-8-17(27-4)9-7-16/h6-9,14,20,25H,5,10-13H2,1-4H3
InChIKeyFOFLFQJKMCCDOS-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.94
Rot. Bonds5

About 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one

1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one (PubChem CID 54692552) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one
PubChem CID54692552
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(C)CC2)c1=O
InChIInChI=1S/C21H29N3O2S/c1-5-24-15(2)14-18(25)19(21(24)26)20(23-12-10-22(3)11-13-23)16-6-8-17(27-4)9-7-16/h6-9,14,20,25H,5,10-13H2,1-4H3
InChIKeyFOFLFQJKMCCDOS-UHFFFAOYSA-N
XLogP2.94
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 54703743
CID 54703743
CID 54703742
CID 54703742
CID 54703770
CID 54703770
CID 54692533
CID 54692533
CID 54692554
CID 54692554
CID 54692553
CID 54692553
CID 54692591
CID 54692591
CID 54692535
CID 54692535
CID 54692541
CID 54692541
CID 54692555
CID 54692555
CID 54729000
CID 54729000
CID 54729069
CID 54729069

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one (CID 54692552) is 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one is CCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(C)CC2)c1=O.
What is the InChIKey of 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one?
The InChIKey is FOFLFQJKMCCDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-5-24-15(2)14-18(25)19(21(24)26)20(23-12-10-22(3)11-13-23)16-6-8-17(27-4)9-7-16/h6-9,14,20,25H,5,10-13H2,1-4H3.
What are the key properties of 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one?
1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one has a molecular weight of 387.55 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 54692552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).