1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one

C26H27N3O7S — CID 73331081

About 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one

1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one (PubChem CID 73331081) has the molecular formula C26H27N3O7S and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
• PubChem CID: 73331081
• Molecular Formula: C26H27N3O7S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
• SMILES: COCCOc1cccc(Cn2cc(-c3noc(-c4ccc(S(=O)(=O)CCOC)cc4)n3)ccc2=O)c1
• InChI: InChI=1S/C26H27N3O7S/c1-33-12-13-35-22-5-3-4-19(16-22)17-29-18-21(8-11-24(29)30)25-27-26(36-28-25)20-6-9-23(10-7-20)37(31,32)15-14-34-2/h3-11,16,18H,12-15,17H2,1-2H3
• InChIKey: NJYDTHKDCXRMLG-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 122.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one?

The IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one (CID 73331081) is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one?

The canonical SMILES for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one is COCCOc1cccc(Cn2cc(-c3noc(-c4ccc(S(=O)(=O)CCOC)cc4)n3)ccc2=O)c1.

What is the InChIKey of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one?

The InChIKey is NJYDTHKDCXRMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7S/c1-33-12-13-35-22-5-3-4-19(16-22)17-29-18-21(8-11-24(29)30)25-27-26(36-28-25)20-6-9-23(10-7-20)37(31,32)15-14-34-2/h3-11,16,18H,12-15,17H2,1-2H3.

What are the key properties of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one?

1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one has a molecular weight of 525.58 g/mol, XLogP of 3.06, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one is sourced from PubChem (CID 73331081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).