5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole

C21H21FN4O3S — CID 171148663

About 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole

5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 171148663) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
• PubChem CID: 171148663
• Molecular Formula: C21H21FN4O3S
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.13
• IUPAC Name: 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
• SMILES: Cc1ccc(S(=O)(=O)N2C3CCC2CC(c2nc(-c4cccnc4)no2)C3)cc1F
• InChI: InChI=1S/C21H21FN4O3S/c1-13-4-7-18(11-19(13)22)30(27,28)26-16-5-6-17(26)10-15(9-16)21-24-20(25-29-21)14-3-2-8-23-12-14/h2-4,7-8,11-12,15-17H,5-6,9-10H2,1H3
• InChIKey: MEKWTVBQLLEGPQ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 89.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 171148663) is 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2C3CCC2CC(c2nc(-c4cccnc4)no2)C3)cc1F.

What is the InChIKey of 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?

The InChIKey is MEKWTVBQLLEGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-13-4-7-18(11-19(13)22)30(27,28)26-16-5-6-17(26)10-15(9-16)21-24-20(25-29-21)14-3-2-8-23-12-14/h2-4,7-8,11-12,15-17H,5-6,9-10H2,1H3.

What are the key properties of 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?

5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 428.49 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 171148663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).