6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole

C52H49FN8O8S2 — CID 166808970

About 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole

6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 166808970) has the molecular formula C52H49FN8O8S2 and a molecular weight of 997.14 g/mol. Its IUPAC name is 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
• PubChem CID: 166808970
• Molecular Formula: C52H49FN8O8S2
• Molecular Weight: 997.14 g/mol
• Exact Mass: 996.31
• IUPAC Name: 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
• SMILES: COc1cc(OC[C@H]2CCCN(c3ccc(F)cc3)C2)c2cc(-c3cn4nc(OCCOc5cc(OCC6CCN(c7ccccc7)CC6)c6cc(-c7cn8nc(OC)sc8n7)oc6c5)sc4n3)oc2c1
• InChI: InChI=1S/C52H49FN8O8S2/c1-62-37-21-43(67-31-33-7-6-16-59(27-33)36-12-10-34(53)11-13-36)39-25-47(68-45(39)22-37)42-29-61-50(55-42)71-52(57-61)65-20-19-64-38-23-44(66-30-32-14-17-58(18-15-32)35-8-4-3-5-9-35)40-26-48(69-46(40)24-38)41-28-60-49(54-41)70-51(56-60)63-2/h3-5,8-13,21-26,28-29,32-33H,6-7,14-20,27,30-31H2,1-2H3/t33-/m0/s1
• InChIKey: GQWOYHHONZVYNA-XIFFEERXSA-N
• XLogP: 10.93
• TPSA: 148.52 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.14
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?

The IUPAC name of 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole (CID 166808970) is 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?

The canonical SMILES for 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OC[C@H]2CCCN(c3ccc(F)cc3)C2)c2cc(-c3cn4nc(OCCOc5cc(OCC6CCN(c7ccccc7)CC6)c6cc(-c7cn8nc(OC)sc8n7)oc6c5)sc4n3)oc2c1.

What is the InChIKey of 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?

The InChIKey is GQWOYHHONZVYNA-XIFFEERXSA-N. The full InChI is InChI=1S/C52H49FN8O8S2/c1-62-37-21-43(67-31-33-7-6-16-59(27-33)36-12-10-34(53)11-13-36)39-25-47(68-45(39)22-37)42-29-61-50(55-42)71-52(57-61)65-20-19-64-38-23-44(66-30-32-14-17-58(18-15-32)35-8-4-3-5-9-35)40-26-48(69-46(40)24-38)41-28-60-49(54-41)70-51(56-60)63-2/h3-5,8-13,21-26,28-29,32-33H,6-7,14-20,27,30-31H2,1-2H3/t33-/m0/s1.

What are the key properties of 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?

6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 997.14 g/mol, XLogP of 10.93, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[(3S)-1-(4-fluorophenyl)piperidin-3-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-[2-[[2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-[(1-phenylpiperidin-4-yl)methoxy]-1-benzofuran-6-yl]oxy]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 166808970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).