3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione

C25H23N5O2S — CID 18693142

About 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione

3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 18693142) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

• Compound Name: 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione
• PubChem CID: 18693142
• Molecular Formula: C25H23N5O2S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.16
• IUPAC Name: 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione
• SMILES: CCOc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1
• InChI: InChI=1S/C25H23N5O2S/c1-4-31-24-27-21-15(2)13-16(3)26-23(21)30(24)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)22-28-25(33)32-29-22/h5-13H,4,14H2,1-3H3,(H,28,29,33)
• InChIKey: QSXLGFIQZPQMJT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 81.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione?

The IUPAC name of 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione (CID 18693142) is 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione.

What is the SMILES notation for 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione?

The canonical SMILES for 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione is CCOc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1.

What is the InChIKey of 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione?

The InChIKey is QSXLGFIQZPQMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-4-31-24-27-21-15(2)13-16(3)26-23(21)30(24)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)22-28-25(33)32-29-22/h5-13H,4,14H2,1-3H3,(H,28,29,33).

What are the key properties of 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione?

3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 457.56 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 18693142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).