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

C30H32N6O2S2 — CID 54207089

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

3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole (PubChem CID 54207089) has the molecular formula C30H32N6O2S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole
• PubChem CID: 54207089
• Molecular Formula: C30H32N6O2S2
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.20
• IUPAC Name: 3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole
• SMILES: C(#Cc1cccc(C#CCOc2nsnc2C23CCC(CC2)NC3)c1)COc1nsnc1C12CCC(CC1)NC2
• InChI: InChI=1S/C30H32N6O2S2/c1-4-21(6-2-16-37-27-25(33-39-35-27)29-12-8-23(9-13-29)31-19-29)18-22(5-1)7-3-17-38-28-26(34-40-36-28)30-14-10-24(11-15-30)32-20-30/h1,4-5,18,23-24,31-32H,8-17,19-20H2
• InChIKey: PTGGFVQCASUHBY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 94.08 Ų
• H-Bond Donors: 2
• 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	3.82
H-Bond Donors ≤ 5	2
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-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole?

The IUPAC name of 3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole (CID 54207089) is 3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-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-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole?

The canonical SMILES for 3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole is C(#Cc1cccc(C#CCOc2nsnc2C23CCC(CC2)NC3)c1)COc1nsnc1C12CCC(CC1)NC2.

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

The InChIKey is PTGGFVQCASUHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S2/c1-4-21(6-2-16-37-27-25(33-39-35-27)29-12-8-23(9-13-29)31-19-29)18-22(5-1)7-3-17-38-28-26(34-40-36-28)30-14-10-24(11-15-30)32-20-30/h1,4-5,18,23-24,31-32H,8-17,19-20H2.

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

3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-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 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-azabicyclo[2.2.2]octan-4-yl)-4-[3-[3-[3-[[4-(2-azabicyclo[2.2.2]octan-4-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 54207089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).