5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

C21H21ClN4O — CID 10237370

About 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 10237370) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
• PubChem CID: 10237370
• Molecular Formula: C21H21ClN4O
• Molecular Weight: 380.88 g/mol
• Exact Mass: 380.14
• IUPAC Name: 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
• SMILES: CN1C2CC[C@@H]1[C@H](c1nc(-c3ccncc3)no1)[C@@H](c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C21H21ClN4O/c1-26-16-6-7-18(26)19(17(12-16)13-2-4-15(22)5-3-13)21-24-20(25-27-21)14-8-10-23-11-9-14/h2-5,8-11,16-19H,6-7,12H2,1H3/t16?,17-,18-,19-/m1/s1
• InChIKey: DRUUSYZVSQOSCA-VDFACSDUSA-N
• XLogP: 4.52
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.88
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 10237370) is 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is CN1C2CC[C@@H]1[C@H](c1nc(-c3ccncc3)no1)[C@@H](c1ccc(Cl)cc1)C2.

What is the InChIKey of 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The InChIKey is DRUUSYZVSQOSCA-VDFACSDUSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-26-16-6-7-18(26)19(17(12-16)13-2-4-15(22)5-3-13)21-24-20(25-27-21)14-8-10-23-11-9-14/h2-5,8-11,16-19H,6-7,12H2,1H3/t16?,17-,18-,19-/m1/s1.

What are the key properties of 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?

5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 380.88 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 10237370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).