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

C23H33N3O3S — CID 54703770

IUPAC3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCCN1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIInChI=1S/C23H33N3O3S/c1-5-24-10-12-25(13-11-24)22(18-6-8-19(30-4)9-7-18)21-20(27)16-17(2)26(23(21)28)14-15-29-3/h6-9,16,22,27H,5,10-15H2,1-4H3
InChIKeyCEDGPVQZKHQAHO-UHFFFAOYSA-N
MW431.60 g/mol
LogP2.96
Rot. Bonds8

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

3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54703770) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID54703770
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCCN1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIInChI=1S/C23H33N3O3S/c1-5-24-10-12-25(13-11-24)22(18-6-8-19(30-4)9-7-18)21-20(27)16-17(2)26(23(21)28)14-15-29-3/h6-9,16,22,27H,5,10-15H2,1-4H3
InChIKeyCEDGPVQZKHQAHO-UHFFFAOYSA-N
XLogP2.96
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54703770) is 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is CCN1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1.
What is the InChIKey of 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is CEDGPVQZKHQAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-5-24-10-12-25(13-11-24)22(18-6-8-19(30-4)9-7-18)21-20(27)16-17(2)26(23(21)28)14-15-29-3/h6-9,16,22,27H,5,10-15H2,1-4H3.
What are the key properties of 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 431.60 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54703770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).