3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole

C30H32N6O2S2 — CID 11757797

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole

3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole (PubChem CID 11757797) has the molecular formula C30H32N6O2S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole
• PubChem CID: 11757797
• Molecular Formula: C30H32N6O2S2
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.20
• IUPAC Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole
• SMILES: C(#Cc1ccc(C#CCOc2nsnc2C2CN3CCC2CC3)cc1)COc1nsnc1C1CN2CCC1CC2
• InChI: InChI=1S/C30H32N6O2S2/c1(17-37-29-27(31-39-33-29)25-19-35-13-9-23(25)10-14-35)3-21-5-7-22(8-6-21)4-2-18-38-30-28(32-40-34-30)26-20-36-15-11-24(26)12-16-36/h5-8,23-26H,9-20H2
• InChIKey: ROEXPZFFOZZHOY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 76.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole?

The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole (CID 11757797) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole.

What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole?

The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole is C(#Cc1ccc(C#CCOc2nsnc2C2CN3CCC2CC3)cc1)COc1nsnc1C1CN2CCC1CC2.

What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole?

The InChIKey is ROEXPZFFOZZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S2/c1(17-37-29-27(31-39-33-29)25-19-35-13-9-23(25)10-14-35)3-21-5-7-22(8-6-21)4-2-18-38-30-28(32-40-34-30)26-20-36-15-11-24(26)12-16-36/h5-8,23-26H,9-20H2.

What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole?

3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole has a molecular weight of 572.76 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 11757797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).