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

C26H31N3O5S — CID 54692758

IUPACethyl 4-[[1-(furan-2-ylmethyl)-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(Cc3ccco3)c2=O)CC1
InChIInChI=1S/C26H31N3O5S/c1-4-33-26(32)28-13-11-27(12-14-28)24(19-7-9-21(35-3)10-8-19)23-22(30)16-18(2)29(25(23)31)17-20-6-5-15-34-20/h5-10,15-16,24,30H,4,11-14,17H2,1-3H3
InChIKeyVXACKGCNONUZOR-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.09
Rot. Bonds7

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

ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 54692758) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID54692758
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Nameethyl 4-[[1-(furan-2-ylmethyl)-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(Cc3ccco3)c2=O)CC1
InChIInChI=1S/C26H31N3O5S/c1-4-33-26(32)28-13-11-27(12-14-28)24(19-7-9-21(35-3)10-8-19)23-22(30)16-18(2)29(25(23)31)17-20-6-5-15-34-20/h5-10,15-16,24,30H,4,11-14,17H2,1-3H3
InChIKeyVXACKGCNONUZOR-UHFFFAOYSA-N
XLogP4.09
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 4-[(S)-[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 54739748
3-[(R)-(4-chlorophenyl)-piperidin-1-ylmethyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
CID 92526430
3-[[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
CID 54692755
ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 54739380
3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
CID 54739812
3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
CID 54739813
3-[(R)-(3-fluorophenyl)-piperidin-1-ylmethyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
CID 92526442
1-ethyl-4-hydroxy-6-methyl-3-[(4-methylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methyl]pyridin-2-one
CID 54729067
1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]pyridin-2-one
CID 54692764
ethyl 4-[(S)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 54739504
ethyl 4-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 54692673
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 54692758) is ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(furan-2-ylmethyl)-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(Cc3ccco3)c2=O)CC1.
What is the InChIKey of ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is VXACKGCNONUZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-4-33-26(32)28-13-11-27(12-14-28)24(19-7-9-21(35-3)10-8-19)23-22(30)16-18(2)29(25(23)31)17-20-6-5-15-34-20/h5-10,15-16,24,30H,4,11-14,17H2,1-3H3.
What are the key properties of ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 54692758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).