1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide

C26H31N3O5S — CID 118757350

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide
SMILESCOc1ccc(CCn2cc(C(=O)NCCCSC)c(=O)c(C(=O)NCc3ccc(C)o3)c2)cc1
InChIInChI=1S/C26H31N3O5S/c1-18-5-8-21(34-18)15-28-26(32)23-17-29(13-11-19-6-9-20(33-2)10-7-19)16-22(24(23)30)25(31)27-12-4-14-35-3/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyJYYOLLIEGBVYLV-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.41
Rot. Bonds12

About 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide

1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide (PubChem CID 118757350) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide
PubChem CID118757350
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide
SMILESCOc1ccc(CCn2cc(C(=O)NCCCSC)c(=O)c(C(=O)NCc3ccc(C)o3)c2)cc1
InChIInChI=1S/C26H31N3O5S/c1-18-5-8-21(34-18)15-28-26(32)23-17-29(13-11-19-6-9-20(33-2)10-7-19)16-22(24(23)30)25(31)27-12-4-14-35-3/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyJYYOLLIEGBVYLV-UHFFFAOYSA-N
XLogP3.41
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-[(4-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 42500950
2-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 102882068
1-benzyl-3-N-[(5-methylfuran-2-yl)methyl]-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 26397434
N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 77089921
2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731629
3-N-cyclohexyl-1-[(2-methoxyphenyl)methyl]-3-N-methyl-5-N-[(5-methylfuran-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
CID 26278405
5-N-[2-(2-methoxyphenyl)ethyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 26348562
N-[3-(4-methoxyphenyl)propyl]-2,4,5-trimethylbenzamide
CID 84534524
3-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-5-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 42483288
2-hydroxy-4-methoxy-N-(4-methylsulfanylbutyl)benzamide
CID 113238429
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25302746
N-[(4-methoxyphenyl)methyl]-4-oxo-1-pentylquinoline-3-carboxamide
CID 11639466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide (CID 118757350) is 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide is COc1ccc(CCn2cc(C(=O)NCCCSC)c(=O)c(C(=O)NCc3ccc(C)o3)c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide?
The InChIKey is JYYOLLIEGBVYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-18-5-8-21(34-18)15-28-26(32)23-17-29(13-11-19-6-9-20(33-2)10-7-19)16-22(24(23)30)25(31)27-12-4-14-35-3/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide?
1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide has a molecular weight of 497.62 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-N-[(5-methylfuran-2-yl)methyl]-5-N-(3-methylsulfanylpropyl)-4-oxopyridine-3,5-dicarboxamide is sourced from PubChem (CID 118757350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).