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

C18H18FN3OS — CID 57209673

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1ccccc1C#CCOc1nsnc1C1CN2CCC1CC2
InChIInChI=1S/C18H18FN3OS/c19-16-6-2-1-4-14(16)5-3-11-23-18-17(20-24-21-18)15-12-22-9-7-13(15)8-10-22/h1-2,4,6,13,15H,7-12H2
InChIKeyPJISABBZNRHVOJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.92
Rot. Bonds3

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

3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole (PubChem CID 57209673) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
PubChem CID57209673
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1ccccc1C#CCOc1nsnc1C1CN2CCC1CC2
InChIInChI=1S/C18H18FN3OS/c19-16-6-2-1-4-14(16)5-3-11-23-18-17(20-24-21-18)15-12-22-9-7-13(15)8-10-22/h1-2,4,6,13,15H,7-12H2
InChIKeyPJISABBZNRHVOJ-UHFFFAOYSA-N
XLogP2.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nnc 11-1314
CID 10426487
(1R,5R,6R)-6-[4-(3-Phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1-aza-bicyclo[3.2.1]octane
CID 44330081
Nnc 11-1607
CID 9985526
Nnc 11-1585
CID 11757797
(R)-3-[4-(3-Phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1-aza-bicyclo[2.2.1]heptane
CID 44329977
(1R,5R,6S)-6-[4-(3-Phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1-aza-bicyclo[3.2.1]octane
CID 44330080
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 57088082
3-[(5S,6R)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 57230548
1-Methyl-5-[4-(3-phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1,2,3,6-tetrahydro-pyridine
CID 10686494
3-[4-(3-Phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1-aza-bicyclo[2.2.1]heptane
CID 11120503
3-[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 49799920
3-(1-Azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 19365822

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole (CID 57209673) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole is Fc1ccccc1C#CCOc1nsnc1C1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The InChIKey is PJISABBZNRHVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c19-16-6-2-1-4-14(16)5-3-11-23-18-17(20-24-21-18)15-12-22-9-7-13(15)8-10-22/h1-2,4,6,13,15H,7-12H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole has a molecular weight of 343.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(2-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 57209673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).