bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate

C24H32N6O4S4 — CID 57206230

About bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate

bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate (PubChem CID 57206230) has the molecular formula C24H32N6O4S4 and a molecular weight of 596.83 g/mol. Its IUPAC name is bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate.

Molecular Properties

• Compound Name: bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate
• PubChem CID: 57206230
• Molecular Formula: C24H32N6O4S4
• Molecular Weight: 596.83 g/mol
• Exact Mass: 596.14
• IUPAC Name: bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate
• SMILES: O=C(OCCSc1nsnc1C1CN2CCCC1C2)C(=O)OCCSc1nsnc1C1CN2CCCC1C2
• InChI: InChI=1S/C24H32N6O4S4/c31-23(33-7-9-35-21-19(25-37-27-21)17-13-29-5-1-3-15(17)11-29)24(32)34-8-10-36-22-20(26-38-28-22)18-14-30-6-2-4-16(18)12-30/h15-18H,1-14H2
• InChIKey: UNAKUJJDIRTKCW-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 110.64 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.83
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate?

The IUPAC name of bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate (CID 57206230) is bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate.

What is the SMILES notation for bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate?

The canonical SMILES for bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate is O=C(OCCSc1nsnc1C1CN2CCCC1C2)C(=O)OCCSc1nsnc1C1CN2CCCC1C2.

What is the InChIKey of bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate?

The InChIKey is UNAKUJJDIRTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S4/c31-23(33-7-9-35-21-19(25-37-27-21)17-13-29-5-1-3-15(17)11-29)24(32)34-8-10-36-22-20(26-38-28-22)18-14-30-6-2-4-16(18)12-30/h15-18H,1-14H2.

What are the key properties of bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate?

bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate has a molecular weight of 596.83 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate is sourced from PubChem (CID 57206230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).