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

C21H28N2O4S — CID 54692590

IUPACethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C21H28N2O4S/c1-4-23-14(3)13-16(24)18(20(23)25)19(17-7-6-12-28-17)22-10-8-15(9-11-22)21(26)27-5-2/h6-7,12-13,15,19,24H,4-5,8-11H2,1-3H3
InChIKeyZCIUTGBITYEVIZ-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.31
Rot. Bonds6

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

ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate (PubChem CID 54692590) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
PubChem CID54692590
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C21H28N2O4S/c1-4-23-14(3)13-16(24)18(20(23)25)19(17-7-6-12-28-17)22-10-8-15(9-11-22)21(26)27-5-2/h6-7,12-13,15,19,24H,4-5,8-11H2,1-3H3
InChIKeyZCIUTGBITYEVIZ-UHFFFAOYSA-N
XLogP3.31
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-4-hydroxy-6-methyl-3-((4-methylpiperidin-1-yl)(thiophen-2-yl)methyl)pyridin-2(1H)-one
CID 54692591
Ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)(thiophen-2-yl)methyl]piperazine-1-carboxylate
CID 54692594
1-ethyl-4-hydroxy-6-methyl-3-(piperidin-1-yl(thiophen-2-yl)methyl)pyridin-2(1H)-one
CID 54692589
1-Ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one
CID 54692592
Ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate
CID 54721041
Ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate
CID 54729030
1-Ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54729047
ethyl 1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate
CID 29432165
ethyl 1-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]piperidine-4-carboxylate
CID 29432169
Ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate
CID 42698995
Ethyl 1-(3-acetamido-3-thiophen-2-ylpropanoyl)piperidine-4-carboxylate
CID 47017375
1-ethyl-4-hydroxy-3-((4-(2-hydroxyethyl)piperazin-1-yl)(thiophen-2-yl)methyl)-6-methylpyridin-2(1H)-one
CID 54692593

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate (CID 54692590) is ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cccs2)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)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The InChIKey is ZCIUTGBITYEVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-23-14(3)13-16(24)18(20(23)25)19(17-7-6-12-28-17)22-10-8-15(9-11-22)21(26)27-5-2/h6-7,12-13,15,19,24H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.31, 6 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)-thiophen-2-ylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 54692590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).