3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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
C119H112BrF6N17O16S2 — CID 159642556
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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(CCN(C)C)cc3)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.C22H27N3O3.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;1-5-26-19-12-11-18(15-20(19)27-6-2)22-23-21(24-28-22)17-9-7-16(8-10-17)13-14-25(3)4;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);7-12,15H,5-6,13-14H2,1-4H3;6-11H,4-5H2,1-3H3;2*5-11,22H,3-4,12H2,1-2H3;1-9H,(H2,22,23)
InChIKeyMQNRQIGKSMCFFI-UHFFFAOYSA-N
MW2294.33 g/mol
LogP27.59
Rot. Bonds36
About 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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 159642556) has the molecular formula C119H112BrF6N17O16S2 and a molecular weight of 2294.33 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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 | 159642556 |
| Molecular Formula | C119H112BrF6N17O16S2 |
| Molecular Weight | 2294.33 g/mol |
| Exact Mass | 2291.70 |
| IUPAC Name | 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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(CCN(C)C)cc3)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.C22H27N3O3.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;1-5-26-19-12-11-18(15-20(19)27-6-2)22-23-21(24-28-22)17-9-7-16(8-10-17)13-14-25(3)4;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);7-12,15H,5-6,13-14H2,1-4H3;6-11H,4-5H2,1-3H3;2*5-11,22H,3-4,12H2,1-2H3;1-9H,(H2,22,23) |
| InChIKey | MQNRQIGKSMCFFI-UHFFFAOYSA-N |
| XLogP | 27.59 |
| TPSA | 414.36 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2294.33 |
| LogP ≤ 5 | 27.59 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 35 |
Frequently Asked Questions
What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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 159642556) is 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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(CCN(C)C)cc3)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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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 MQNRQIGKSMCFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4OS.C22H27N3O3.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;1-5-26-19-12-11-18(15-20(19)27-6-2)22-23-21(24-28-22)17-9-7-16(8-10-17)13-14-25(3)4;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);7-12,15H,5-6,13-14H2,1-4H3;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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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 2294.33 g/mol, XLogP of 27.59, 36 rotatable bonds, 4 hydrogen bond donors, and 35 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;2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylethanamine;[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 159642556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159642556 — identifiers, structure, computed properties (public domain)
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