3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole

C21H24FN3OS — CID 18396903

IUPAC3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole
SMILESCC(C)C(C#Cc1ccc(F)cc1)Oc1nsnc1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C21H24FN3OS/c1-14(2)19(8-5-15-3-6-17(22)7-4-15)26-21-20(23-27-24-21)18-13-25-11-9-16(18)10-12-25/h3-4,6-7,14,16,18-19H,9-13H2,1-2H3/t18-,19?/m1/s1
InChIKeyONHBKOKYNJAIKZ-MRTLOADZSA-N
MW385.51 g/mol
LogP3.94
Rot. Bonds4

About 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole

3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole (PubChem CID 18396903) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole
PubChem CID18396903
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole
SMILESCC(C)C(C#Cc1ccc(F)cc1)Oc1nsnc1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C21H24FN3OS/c1-14(2)19(8-5-15-3-6-17(22)7-4-15)26-21-20(23-27-24-21)18-13-25-11-9-16(18)10-12-25/h3-4,6-7,14,16,18-19H,9-13H2,1-2H3/t18-,19?/m1/s1
InChIKeyONHBKOKYNJAIKZ-MRTLOADZSA-N
XLogP3.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.94
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
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
8-(4-(3-Phenylprop-2-ynoxy)-1,2,5-thiadiazol-3-yl)-1-azabicyclo(2.2.2)octane
CID 9883785

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole?
The IUPAC name of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole (CID 18396903) is 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole?
The canonical SMILES for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole is CC(C)C(C#Cc1ccc(F)cc1)Oc1nsnc1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole?
The InChIKey is ONHBKOKYNJAIKZ-MRTLOADZSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-14(2)19(8-5-15-3-6-17(22)7-4-15)26-21-20(23-27-24-21)18-13-25-11-9-16(18)10-12-25/h3-4,6-7,14,16,18-19H,9-13H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole?
3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole has a molecular weight of 385.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[1-(4-fluorophenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole is sourced from PubChem (CID 18396903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).