3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole

C95H74F5N23O7 — CID 158247019

About 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole (PubChem CID 158247019) has the molecular formula C95H74F5N23O7 and a molecular weight of 1744.78 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
• PubChem CID: 158247019
• Molecular Formula: C95H74F5N23O7
• Molecular Weight: 1744.78 g/mol
• Exact Mass: 1743.61
• IUPAC Name: 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
• SMILES: Cc1ccc2c(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.Cc1ccc2c(Cc3nc(C(C)(C)C)no3)noc2c1C#Cc1cnn2cncnc12.Cc1ccc2c(Cc3nc(C(C)(F)F)no3)noc2c1C#Cc1nnc2ccccn12.Cc1ccc2c(Cc3nc(C4CC4)no3)noc2c1C#Cc1cnn2cnccc12
• InChI: InChI=1S/C30H25F3N4O.C22H19N7O2.C22H16N6O2.C21H14F2N6O2/c1-20-7-9-26-27(17-21-14-22(19-36-11-4-5-12-36)16-24(15-21)30(31,32)33)35-38-29(26)25(20)10-8-23-18-34-37-13-3-2-6-28(23)37;1-13-5-7-16-17(9-18-26-21(28-30-18)22(2,3)4)27-31-19(16)15(13)8-6-14-10-25-29-12-23-11-24-20(14)29;1-13-2-6-17-18(10-20-25-22(27-29-20)14-3-4-14)26-30-21(17)16(13)7-5-15-11-24-28-12-23-9-8-19(15)28;1-12-6-7-14-15(11-18-24-20(28-30-18)21(2,22)23)27-31-19(14)13(12)8-9-17-26-25-16-5-3-4-10-29(16)17/h2-3,6-7,9,13-16,18H,4-5,11-12,17,19H2,1H3;5,7,10-12H,9H2,1-4H3;2,6,8-9,11-12,14H,3-4,10H2,1H3;3-7,10H,11H2,1-2H3
• InChIKey: GGFYZHXYYBRGCM-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 344.88 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.78
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole (CID 158247019) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole.

What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole is Cc1ccc2c(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.Cc1ccc2c(Cc3nc(C(C)(C)C)no3)noc2c1C#Cc1cnn2cncnc12.Cc1ccc2c(Cc3nc(C(C)(F)F)no3)noc2c1C#Cc1nnc2ccccn12.Cc1ccc2c(Cc3nc(C4CC4)no3)noc2c1C#Cc1cnn2cnccc12.

What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

The InChIKey is GGFYZHXYYBRGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O.C22H19N7O2.C22H16N6O2.C21H14F2N6O2/c1-20-7-9-26-27(17-21-14-22(19-36-11-4-5-12-36)16-24(15-21)30(31,32)33)35-38-29(26)25(20)10-8-23-18-34-37-13-3-2-6-28(23)37;1-13-5-7-16-17(9-18-26-21(28-30-18)22(2,3)4)27-31-19(16)15(13)8-6-14-10-25-29-12-23-11-24-20(14)29;1-13-2-6-17-18(10-20-25-22(27-29-20)14-3-4-14)26-30-21(17)16(13)7-5-15-11-24-28-12-23-9-8-19(15)28;1-12-6-7-14-15(11-18-24-20(28-30-18)21(2,22)23)27-31-19(14)13(12)8-9-17-26-25-16-5-3-4-10-29(16)17/h2-3,6-7,9,13-16,18H,4-5,11-12,17,19H2,1H3;5,7,10-12H,9H2,1-4H3;2,6,8-9,11-12,14H,3-4,10H2,1H3;3-7,10H,11H2,1-2H3.

What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole has a molecular weight of 1744.78 g/mol, XLogP of 16.73, 12 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-a][1,3,5]triazin-8-ylethynyl)-1,2-benzoxazole;3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-1,2-benzoxazole;6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 158247019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).