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

C17H13F2N3OS — CID 11725107

IUPAC3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1cc(F)cc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIInChI=1S/C17H13F2N3OS/c18-11-4-10(5-12(19)6-11)2-1-3-23-16-15(20-24-21-16)17-9-22-7-13(17)14(17)8-22/h4-6,13-14H,3,7-9H2
InChIKeyRWIBKAGXMHMEFU-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.06
Rot. Bonds3

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

3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole (PubChem CID 11725107) has the molecular formula C17H13F2N3OS and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
PubChem CID11725107
Molecular FormulaC17H13F2N3OS
Molecular Weight345.37 g/mol
Exact Mass345.07
IUPAC Name3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
SMILESFc1cc(F)cc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIInChI=1S/C17H13F2N3OS/c18-11-4-10(5-12(19)6-11)2-1-3-23-16-15(20-24-21-16)17-9-22-7-13(17)14(17)8-22/h4-6,13-14H,3,7-9H2
InChIKeyRWIBKAGXMHMEFU-UHFFFAOYSA-N
XLogP2.06
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.06
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-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole (CID 11725107) is 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)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-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole is Fc1cc(F)cc(C#CCOc2nsnc2C23CN4CC2C3C4)c1.
What is the InChIKey of 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
The InChIKey is RWIBKAGXMHMEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3OS/c18-11-4-10(5-12(19)6-11)2-1-3-23-16-15(20-24-21-16)17-9-22-7-13(17)14(17)8-22/h4-6,13-14H,3,7-9H2.
What are the key properties of 3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole?
3-(4-azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole has a molecular weight of 345.37 g/mol, XLogP of 2.06, 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-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 11725107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).