N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide

C36H41FN6O2S — CID 171473840

About N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 171473840) has the molecular formula C36H41FN6O2S and a molecular weight of 640.83 g/mol. Its IUPAC name is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
• PubChem CID: 171473840
• Molecular Formula: C36H41FN6O2S
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.30
• IUPAC Name: N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
• SMILES: CC(C)(C)c1nc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cc(-c5cnc6nc(C7CC7)sc6c5)ccn4)(CC2)CC3)no1
• InChI: InChI=1S/C36H41FN6O2S/c1-32(2,3)31-41-30(42-45-31)35-10-7-33(8-11-35,9-12-35)21-43(27(44)16-34-18-36(37,19-34)20-34)26-15-23(6-13-38-26)24-14-25-28(39-17-24)40-29(46-25)22-4-5-22/h6,13-15,17,22H,4-5,7-12,16,18-21H2,1-3H3
• InChIKey: RTVOZSGFCIDZSX-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 97.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?

The IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide (CID 171473840) is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide.

What is the SMILES notation for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?

The canonical SMILES for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide is CC(C)(C)c1nc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cc(-c5cnc6nc(C7CC7)sc6c5)ccn4)(CC2)CC3)no1.

What is the InChIKey of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?

The InChIKey is RTVOZSGFCIDZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O2S/c1-32(2,3)31-41-30(42-45-31)35-10-7-33(8-11-35,9-12-35)21-43(27(44)16-34-18-36(37,19-34)20-34)26-15-23(6-13-38-26)24-14-25-28(39-17-24)40-29(46-25)22-4-5-22/h6,13-15,17,22H,4-5,7-12,16,18-21H2,1-3H3.

What are the key properties of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 640.83 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 171473840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).