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

C22H31N3O3S — CID 54692553

IUPAC1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(CCO)CC2)c1=O
InChIInChI=1S/C22H31N3O3S/c1-4-25-16(2)15-19(27)20(22(25)28)21(17-5-7-18(29-3)8-6-17)24-11-9-23(10-12-24)13-14-26/h5-8,15,21,26-27H,4,9-14H2,1-3H3
InChIKeyKYTLAVDPTNLVTJ-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.30
Rot. Bonds7

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

1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one (PubChem CID 54692553) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one
PubChem CID54692553
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(CCO)CC2)c1=O
InChIInChI=1S/C22H31N3O3S/c1-4-25-16(2)15-19(27)20(22(25)28)21(17-5-7-18(29-3)8-6-17)24-11-9-23(10-12-24)13-14-26/h5-8,15,21,26-27H,4,9-14H2,1-3H3
InChIKeyKYTLAVDPTNLVTJ-UHFFFAOYSA-N
XLogP2.30
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one (CID 54692553) is 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one is CCn1c(C)cc(O)c(C(c2ccc(SC)cc2)N2CCN(CCO)CC2)c1=O.
What is the InChIKey of 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one?
The InChIKey is KYTLAVDPTNLVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-4-25-16(2)15-19(27)20(22(25)28)21(17-5-7-18(29-3)8-6-17)24-11-9-23(10-12-24)13-14-26/h5-8,15,21,26-27H,4,9-14H2,1-3H3.
What are the key properties of 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one?
1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one has a molecular weight of 417.58 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-6-methylpyridin-2-one is sourced from PubChem (CID 54692553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).