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

C21H33N5O5S2 — CID 44547194

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole
SMILESCOc1nsnc1OCCCOCCCOCCCOc1nsnc1C1CN2CCC1CC2
InChIInChI=1S/C21H33N5O5S2/c1-27-20-21(25-33-24-20)31-14-4-12-29-10-2-9-28-11-3-13-30-19-18(22-32-23-19)17-15-26-7-5-16(17)6-8-26/h16-17H,2-15H2,1H3
InChIKeyDJHCYMBTWLVSTJ-UHFFFAOYSA-N
MW499.66 g/mol
LogP2.87
Rot. Bonds16

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

3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole (PubChem CID 44547194) has the molecular formula C21H33N5O5S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole
PubChem CID44547194
Molecular FormulaC21H33N5O5S2
Molecular Weight499.66 g/mol
Exact Mass499.19
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole
SMILESCOc1nsnc1OCCCOCCCOCCCOc1nsnc1C1CN2CCC1CC2
InChIInChI=1S/C21H33N5O5S2/c1-27-20-21(25-33-24-20)31-14-4-12-29-10-2-9-28-11-3-13-30-19-18(22-32-23-19)17-15-26-7-5-16(17)6-8-26/h16-17H,2-15H2,1H3
InChIKeyDJHCYMBTWLVSTJ-UHFFFAOYSA-N
XLogP2.87
TPSA100.95 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-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-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole (CID 44547194) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole is COc1nsnc1OCCCOCCCOCCCOc1nsnc1C1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole?
The InChIKey is DJHCYMBTWLVSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5S2/c1-27-20-21(25-33-24-20)31-14-4-12-29-10-2-9-28-11-3-13-30-19-18(22-32-23-19)17-15-26-7-5-16(17)6-8-26/h16-17H,2-15H2,1H3.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole has a molecular weight of 499.66 g/mol, XLogP of 2.87, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 44547194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).