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

C24H32N2O4S — CID 54729030

IUPACethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C24H32N2O4S/c1-5-26-16(3)15-20(27)21(23(26)28)22(17-7-9-19(31-4)10-8-17)25-13-11-18(12-14-25)24(29)30-6-2/h7-10,15,18,22,27H,5-6,11-14H2,1-4H3
InChIKeyYJPMJEXRJRODEC-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 54729030) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate
PubChem CID54729030
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Nameethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C24H32N2O4S/c1-5-26-16(3)15-20(27)21(23(26)28)22(17-7-9-19(31-4)10-8-17)25-13-11-18(12-14-25)24(29)30-6-2/h7-10,15,18,22,27H,5-6,11-14H2,1-4H3
InChIKeyYJPMJEXRJRODEC-UHFFFAOYSA-N
XLogP3.97
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate (CID 54729030) is ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CC)c2=O)CC1.
What is the InChIKey of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is YJPMJEXRJRODEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-5-26-16(3)15-20(27)21(23(26)28)22(17-7-9-19(31-4)10-8-17)25-13-11-18(12-14-25)24(29)30-6-2/h7-10,15,18,22,27H,5-6,11-14H2,1-4H3.
What are the key properties of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 444.60 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 54729030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).