4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide

C28H26N4O2S — CID 20887421

About 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide

4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide (PubChem CID 20887421) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide
• PubChem CID: 20887421
• Molecular Formula: C28H26N4O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.18
• IUPAC Name: 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide
• SMILES: O=C(NCCCc1ccco1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
• InChI: InChI=1S/C28H26N4O2S/c33-27(30-17-4-9-24-10-6-18-34-24)23-14-12-21(13-15-23)19-32-26-25(11-5-16-29-26)31-28(32)35-20-22-7-2-1-3-8-22/h1-3,5-8,10-16,18H,4,9,17,19-20H2,(H,30,33)
• InChIKey: YKYAHIXWLDFOPR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide?

The IUPAC name of 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide (CID 20887421) is 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide.

What is the SMILES notation for 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide?

The canonical SMILES for 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide is O=C(NCCCc1ccco1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1.

What is the InChIKey of 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide?

The InChIKey is YKYAHIXWLDFOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c33-27(30-17-4-9-24-10-6-18-34-24)23-14-12-21(13-15-23)19-32-26-25(11-5-16-29-26)31-28(32)35-20-22-7-2-1-3-8-22/h1-3,5-8,10-16,18H,4,9,17,19-20H2,(H,30,33).

What are the key properties of 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide?

4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide has a molecular weight of 482.61 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[3-(furan-2-yl)propyl]benzamide is sourced from PubChem (CID 20887421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).