3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
C117H107BrF6N16O16S2 — CID 158896025
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCCOc1ccc(-c2nc(-c3ccc(Br)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(CO)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc(CO)c3)no2)cc1OCC.FC(F)(F)c1sc(-c2nc(-c3ccc(C4=NCCN4)cc3)no2)cc1-c1ccccc1.Nc1cc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)ccn1
InChIInChI=1S/C22H15F3N4OS.C20H22N2O3.C19H19BrN2O3.2C19H20N2O4.C18H11F3N4OS/c23-22(24,25)18-16(13-4-2-1-3-5-13)12-17(31-18)21-28-20(29-30-21)15-8-6-14(7-9-15)19-26-10-11-27-19;1-5-23-17-10-9-16(12-18(17)24-6-2)20-21-19(22-25-20)15-8-7-13(3)14(4)11-15;1-4-23-16-9-7-14(11-17(16)24-5-2)19-21-18(22-25-19)13-6-8-15(20)12(3)10-13;1-3-23-16-10-9-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-13(12-22)6-8-14;1-3-23-16-9-8-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-6-13(10-14)12-22;19-18(20,21)15-12(10-4-2-1-3-5-10)9-13(27-15)17-24-16(25-26-17)11-6-7-23-14(22)8-11/h1-9,12H,10-11H2,(H,26,27);7-12H,5-6H2,1-4H3;6-11H,4-5H2,1-3H3;2*5-11,22H,3-4,12H2,1-2H3;1-9H,(H2,22,23)
InChIKeyJEVMKSGPIBVQDQ-UHFFFAOYSA-N
MW2251.26 g/mol
LogP28.11
Rot. Bonds33
About 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (PubChem CID 158896025) has the molecular formula C117H107BrF6N16O16S2 and a molecular weight of 2251.26 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.
Molecular Properties
| Compound Name | 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine |
|---|---|
| PubChem CID | 158896025 |
| Molecular Formula | C117H107BrF6N16O16S2 |
| Molecular Weight | 2251.26 g/mol |
| Exact Mass | 2248.66 |
| IUPAC Name | 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine |
| SMILES | CCOc1ccc(-c2nc(-c3ccc(Br)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(CO)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc(CO)c3)no2)cc1OCC.FC(F)(F)c1sc(-c2nc(-c3ccc(C4=NCCN4)cc3)no2)cc1-c1ccccc1.Nc1cc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)ccn1 |
| InChI | InChI=1S/C22H15F3N4OS.C20H22N2O3.C19H19BrN2O3.2C19H20N2O4.C18H11F3N4OS/c23-22(24,25)18-16(13-4-2-1-3-5-13)12-17(31-18)21-28-20(29-30-21)15-8-6-14(7-9-15)19-26-10-11-27-19;1-5-23-17-10-9-16(12-18(17)24-6-2)20-21-19(22-25-20)15-8-7-13(3)14(4)11-15;1-4-23-16-9-7-14(11-17(16)24-5-2)19-21-18(22-25-19)13-6-8-15(20)12(3)10-13;1-3-23-16-10-9-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-13(12-22)6-8-14;1-3-23-16-9-8-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-6-13(10-14)12-22;19-18(20,21)15-12(10-4-2-1-3-5-10)9-13(27-15)17-24-16(25-26-17)11-6-7-23-14(22)8-11/h1-9,12H,10-11H2,(H,26,27);7-12H,5-6H2,1-4H3;6-11H,4-5H2,1-3H3;2*5-11,22H,3-4,12H2,1-2H3;1-9H,(H2,22,23) |
| InChIKey | JEVMKSGPIBVQDQ-UHFFFAOYSA-N |
| XLogP | 28.11 |
| TPSA | 411.12 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 158 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2251.26 |
| LogP ≤ 5 | 28.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 34 |
Frequently Asked Questions
What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (CID 158896025) is 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is CCOc1ccc(-c2nc(-c3ccc(Br)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(CO)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc(CO)c3)no2)cc1OCC.FC(F)(F)c1sc(-c2nc(-c3ccc(C4=NCCN4)cc3)no2)cc1-c1ccccc1.Nc1cc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)ccn1.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The InChIKey is JEVMKSGPIBVQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4OS.C20H22N2O3.C19H19BrN2O3.2C19H20N2O4.C18H11F3N4OS/c23-22(24,25)18-16(13-4-2-1-3-5-13)12-17(31-18)21-28-20(29-30-21)15-8-6-14(7-9-15)19-26-10-11-27-19;1-5-23-17-10-9-16(12-18(17)24-6-2)20-21-19(22-25-20)15-8-7-13(3)14(4)11-15;1-4-23-16-9-7-14(11-17(16)24-5-2)19-21-18(22-25-19)13-6-8-15(20)12(3)10-13;1-3-23-16-10-9-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-13(12-22)6-8-14;1-3-23-16-9-8-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-6-13(10-14)12-22;19-18(20,21)15-12(10-4-2-1-3-5-10)9-13(27-15)17-24-16(25-26-17)11-6-7-23-14(22)8-11/h1-9,12H,10-11H2,(H,26,27);7-12H,5-6H2,1-4H3;6-11H,4-5H2,1-3H3;2*5-11,22H,3-4,12H2,1-2H3;1-9H,(H2,22,23).
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine has a molecular weight of 2251.26 g/mol, XLogP of 28.11, 33 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 158896025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158896025 — identifiers, structure, computed properties (public domain)
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