N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine

C25H32N6O2 — CID 154683188

About N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine (PubChem CID 154683188) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine
• PubChem CID: 154683188
• Molecular Formula: C25H32N6O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine
• SMILES: CC(C)(C)c1noc(C23CCC(CNc4cncc(-c5nc(C6CC6)no5)c4)(CC2)CC3)n1
• InChI: InChI=1S/C25H32N6O2/c1-23(2,3)21-29-22(33-31-21)25-9-6-24(7-10-25,8-11-25)15-27-18-12-17(13-26-14-18)20-28-19(30-32-20)16-4-5-16/h12-14,16,27H,4-11,15H2,1-3H3
• InChIKey: XXRUQHBZVSPCDN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine?

The IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine (CID 154683188) is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine.

What is the SMILES notation for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine?

The canonical SMILES for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine is CC(C)(C)c1noc(C23CCC(CNc4cncc(-c5nc(C6CC6)no5)c4)(CC2)CC3)n1.

What is the InChIKey of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine?

The InChIKey is XXRUQHBZVSPCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-23(2,3)21-29-22(33-31-21)25-9-6-24(7-10-25,8-11-25)15-27-18-12-17(13-26-14-18)20-28-19(30-32-20)16-4-5-16/h12-14,16,27H,4-11,15H2,1-3H3.

What are the key properties of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine?

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine has a molecular weight of 448.57 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-3-amine is sourced from PubChem (CID 154683188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).