5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C113H95F3N20O13 — CID 159659951

About 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 159659951) has the molecular formula C113H95F3N20O13 and a molecular weight of 1998.12 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
• PubChem CID: 159659951
• Molecular Formula: C113H95F3N20O13
• Molecular Weight: 1998.12 g/mol
• Exact Mass: 1996.73
• IUPAC Name: 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
• SMILES: CCOc1ccc(-c2nc(-c3ccc(C4=NCCC4)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc(CO)c3C)no2)cc1OCC.CNc1cccc(-c2nc(-c3ccncc3)no2)c1.FC(F)(F)c1cc(-c2nc(-c3ccc(C4N=CCN4)cc3)no2)ccc1-c1ccccc1.c1cc(-c2ccco2)cc(-c2nc(-c3ccncc3)no2)c1.c1cc(-c2cocn2)cc(-c2nc(-c3ccncc3)no2)c1
• InChI: InChI=1S/C24H17F3N4O.C22H23N3O3.C20H22N2O4.C17H11N3O2.C16H10N4O2.C14H12N4O/c25-24(26,27)20-14-18(10-11-19(20)15-4-2-1-3-5-15)23-30-22(31-32-23)17-8-6-16(7-9-17)21-28-12-13-29-21;1-3-26-19-12-11-17(14-20(19)27-4-2)22-24-21(25-28-22)16-9-7-15(8-10-16)18-6-5-13-23-18;1-4-24-17-10-9-14(11-18(17)25-5-2)20-21-19(22-26-20)16-8-6-7-15(12-23)13(16)3;1-3-13(15-5-2-10-21-15)11-14(4-1)17-19-16(20-22-17)12-6-8-18-9-7-12;1-2-12(14-9-21-10-18-14)8-13(3-1)16-19-15(20-22-16)11-4-6-17-7-5-11;1-15-12-4-2-3-11(9-12)14-17-13(18-19-14)10-5-7-16-8-6-10/h1-12,14,21,29H,13H2;7-12,14H,3-6,13H2,1-2H3;6-11,23H,4-5,12H2,1-3H3;1-11H;1-10H;2-9,15H,1H3
• InChIKey: MSRBLMAAJJQBIK-UHFFFAOYSA-N
• XLogP: 24.90
• TPSA: 417.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.12
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The IUPAC name of 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 159659951) is 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3ccc(C4=NCCC4)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc(CO)c3C)no2)cc1OCC.CNc1cccc(-c2nc(-c3ccncc3)no2)c1.FC(F)(F)c1cc(-c2nc(-c3ccc(C4N=CCN4)cc3)no2)ccc1-c1ccccc1.c1cc(-c2ccco2)cc(-c2nc(-c3ccncc3)no2)c1.c1cc(-c2cocn2)cc(-c2nc(-c3ccncc3)no2)c1.

What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The InChIKey is MSRBLMAAJJQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O.C22H23N3O3.C20H22N2O4.C17H11N3O2.C16H10N4O2.C14H12N4O/c25-24(26,27)20-14-18(10-11-19(20)15-4-2-1-3-5-15)23-30-22(31-32-23)17-8-6-16(7-9-17)21-28-12-13-29-21;1-3-26-19-12-11-17(14-20(19)27-4-2)22-24-21(25-28-22)16-9-7-15(8-10-16)18-6-5-13-23-18;1-4-24-17-10-9-14(11-18(17)25-5-2)20-21-19(22-26-20)16-8-6-7-15(12-23)13(16)3;1-3-13(15-5-2-10-21-15)11-14(4-1)17-19-16(20-22-17)12-6-8-18-9-7-12;1-2-12(14-9-21-10-18-14)8-13(3-1)16-19-15(20-22-16)11-4-6-17-7-5-11;1-15-12-4-2-3-11(9-12)14-17-13(18-19-14)10-5-7-16-8-6-10/h1-12,14,21,29H,13H2;7-12,14H,3-6,13H2,1-2H3;6-11,23H,4-5,12H2,1-3H3;1-11H;1-10H;2-9,15H,1H3.

What are the key properties of 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 1998.12 g/mol, XLogP of 24.90, 27 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diethoxyphenyl)-3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol;3-[4-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[3-(furan-2-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline;5-[3-(1,3-oxazol-4-yl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 159659951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).