ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate

C23H31N3O4S — CID 54692554

IUPACethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C23H31N3O4S/c1-5-26-16(3)15-19(27)20(22(26)28)21(17-7-9-18(31-4)10-8-17)24-11-13-25(14-12-24)23(29)30-6-2/h7-10,15,21,27H,5-6,11-14H2,1-4H3
InChIKeyXQMJWRZPUCDUEA-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.47
Rot. Bonds6

About ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 54692554) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID54692554
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nameethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C23H31N3O4S/c1-5-26-16(3)15-19(27)20(22(26)28)21(17-7-9-18(31-4)10-8-17)24-11-13-25(14-12-24)23(29)30-6-2/h7-10,15,21,27H,5-6,11-14H2,1-4H3
InChIKeyXQMJWRZPUCDUEA-UHFFFAOYSA-N
XLogP3.47
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 54692554) is ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CC)c2=O)CC1.
What is the InChIKey of ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is XQMJWRZPUCDUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-5-26-16(3)15-19(27)20(22(26)28)21(17-7-9-18(31-4)10-8-17)24-11-13-25(14-12-24)23(29)30-6-2/h7-10,15,21,27H,5-6,11-14H2,1-4H3.
What are the key properties of ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 54692554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).