3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole

C20H31N5O6S2 — CID 44546721

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole
SMILESCOc1nsnc1OCCOCCOCCOCCOc1nsnc1C1CN2CCC1CC2
InChIInChI=1S/C20H31N5O6S2/c1-26-19-20(24-33-23-19)31-13-11-29-9-7-27-6-8-28-10-12-30-18-17(21-32-22-18)16-14-25-4-2-15(16)3-5-25/h15-16H,2-14H2,1H3
InChIKeyZOKQUXHXRNKCEJ-UHFFFAOYSA-N
MW501.63 g/mol
LogP1.72
Rot. Bonds16

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole

3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole (PubChem CID 44546721) has the molecular formula C20H31N5O6S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole
PubChem CID44546721
Molecular FormulaC20H31N5O6S2
Molecular Weight501.63 g/mol
Exact Mass501.17
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole
SMILESCOc1nsnc1OCCOCCOCCOCCOc1nsnc1C1CN2CCC1CC2
InChIInChI=1S/C20H31N5O6S2/c1-26-19-20(24-33-23-19)31-13-11-29-9-7-27-6-8-28-10-12-30-18-17(21-32-22-18)16-14-25-4-2-15(16)3-5-25/h15-16H,2-14H2,1H3
InChIKeyZOKQUXHXRNKCEJ-UHFFFAOYSA-N
XLogP1.72
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole (CID 44546721) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole is COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The InChIKey is ZOKQUXHXRNKCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6S2/c1-26-19-20(24-33-23-19)31-13-11-29-9-7-27-6-8-28-10-12-30-18-17(21-32-22-18)16-14-25-4-2-15(16)3-5-25/h15-16H,2-14H2,1H3.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole has a molecular weight of 501.63 g/mol, XLogP of 1.72, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 44546721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).