3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole

C17H14FN3OS — CID 10019339

IUPAC3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIInChI=1S/C17H14FN3OS/c18-12-5-1-3-11(7-12)4-2-6-22-16-15(19-23-20-16)17-10-21-8-13(17)14(17)9-21/h1,3,5,7,13-14H,6,8-10H2
InChIKeyCCIIKCAPSDBABC-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.92
Rot. Bonds3

About 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole

3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole (PubChem CID 10019339) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
PubChem CID10019339
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC Name3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIInChI=1S/C17H14FN3OS/c18-12-5-1-3-11(7-12)4-2-6-22-16-15(19-23-20-16)17-10-21-8-13(17)14(17)9-21/h1,3,5,7,13-14H,6,8-10H2
InChIKeyCCIIKCAPSDBABC-UHFFFAOYSA-N
XLogP1.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole (CID 10019339) is 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole is Fc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1.
What is the InChIKey of 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The InChIKey is CCIIKCAPSDBABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS/c18-12-5-1-3-11(7-12)4-2-6-22-16-15(19-23-20-16)17-10-21-8-13(17)14(17)9-21/h1,3,5,7,13-14H,6,8-10H2.
What are the key properties of 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole has a molecular weight of 327.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 10019339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).