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

C30H31FN6O2S2 — CID 11767112

IUPAC3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C30H31FN6O2S2/c31-24-16-20(3-1-13-38-29-27(32-40-34-29)25-18-36-9-5-22(25)6-10-36)15-21(17-24)4-2-14-39-30-28(33-41-35-30)26-19-37-11-7-23(26)8-12-37/h15-17,22-23,25-26H,5-14,18-19H2/t25-,26-/m1/s1
InChIKeyRBOQYHWFCXSGGE-CLJLJLNGSA-N
MW590.75 g/mol
LogP4.01
Rot. Bonds6

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

3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole (PubChem CID 11767112) has the molecular formula C30H31FN6O2S2 and a molecular weight of 590.75 g/mol. Its IUPAC name is 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole
PubChem CID11767112
Molecular FormulaC30H31FN6O2S2
Molecular Weight590.75 g/mol
Exact Mass590.19
IUPAC Name3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C30H31FN6O2S2/c31-24-16-20(3-1-13-38-29-27(32-40-34-29)25-18-36-9-5-22(25)6-10-36)15-21(17-24)4-2-14-39-30-28(33-41-35-30)26-19-37-11-7-23(26)8-12-37/h15-17,22-23,25-26H,5-14,18-19H2/t25-,26-/m1/s1
InChIKeyRBOQYHWFCXSGGE-CLJLJLNGSA-N
XLogP4.01
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole (CID 11767112) is 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole is Fc1cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)cc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1.
What is the InChIKey of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole?
The InChIKey is RBOQYHWFCXSGGE-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H31FN6O2S2/c31-24-16-20(3-1-13-38-29-27(32-40-34-29)25-18-36-9-5-22(25)6-10-36)15-21(17-24)4-2-14-39-30-28(33-41-35-30)26-19-37-11-7-23(26)8-12-37/h15-17,22-23,25-26H,5-14,18-19H2/t25-,26-/m1/s1.
What are the key properties of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole?
3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole has a molecular weight of 590.75 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-[3-[3-[[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]-5-fluorophenyl]prop-2-ynoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 11767112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).