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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole

C30H32N6O2S2 — CID 141231888

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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole
SMILESC(#Cc1cccc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1)COc1nsnc1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C30H32N6O2S2/c1-4-21(6-2-16-37-29-27(31-39-33-29)25-19-35-12-8-23(25)9-13-35)18-22(5-1)7-3-17-38-30-28(32-40-34-30)26-20-36-14-10-24(26)11-15-36/h1,4-5,18,23-26H,8-17,19-20H2/t25-,26-/m1/s1
InChIKeyTYLFZULSDOOCRC-CLJLJLNGSA-N
MW572.76 g/mol
LogP3.87
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]phenyl]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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole (PubChem CID 141231888) has the molecular formula C30H32N6O2S2 and a molecular weight of 572.76 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]phenyl]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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole
PubChem CID141231888
Molecular FormulaC30H32N6O2S2
Molecular Weight572.76 g/mol
Exact Mass572.20
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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole
SMILESC(#Cc1cccc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1)COc1nsnc1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C30H32N6O2S2/c1-4-21(6-2-16-37-29-27(31-39-33-29)25-19-35-12-8-23(25)9-13-35)18-22(5-1)7-3-17-38-30-28(32-40-34-30)26-20-36-14-10-24(26)11-15-36/h1,4-5,18,23-26H,8-17,19-20H2/t25-,26-/m1/s1
InChIKeyTYLFZULSDOOCRC-CLJLJLNGSA-N
XLogP3.87
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.76
LogP ≤ 53.87
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]phenyl]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]phenyl]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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole (CID 141231888) 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]phenyl]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]phenyl]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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole is C(#Cc1cccc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1)COc1nsnc1[C@@H]1CN2CCC1CC2.
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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole?
The InChIKey is TYLFZULSDOOCRC-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H32N6O2S2/c1-4-21(6-2-16-37-29-27(31-39-33-29)25-19-35-12-8-23(25)9-13-35)18-22(5-1)7-3-17-38-30-28(32-40-34-30)26-20-36-14-10-24(26)11-15-36/h1,4-5,18,23-26H,8-17,19-20H2/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]phenyl]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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole has a molecular weight of 572.76 g/mol, XLogP of 3.87, 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]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 141231888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).