5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine

C119H107F11N24O25 — CID 158267188

About 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine

5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine (PubChem CID 158267188) has the molecular formula C119H107F11N24O25 and a molecular weight of 2482.29 g/mol. Its IUPAC name is 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
• PubChem CID: 158267188
• Molecular Formula: C119H107F11N24O25
• Molecular Weight: 2482.29 g/mol
• Exact Mass: 2480.77
• IUPAC Name: 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
• SMILES: COc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)n1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCCC1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCOCC1
• InChI: InChI=1S/C21H19F3N4O4.C21H22N4O4.C20H18F2N4O4.C19H15F3N4O5.C19H15F3N4O4.C19H18N4O4/c22-21(23,24)31-18-8-4-3-7-15(18)19-25-20(32-26-19)14-9-10-16(17(13-14)28(29)30)27-11-5-1-2-6-12-27;1-28-19-9-5-4-8-16(19)20-22-21(29-23-20)15-10-11-17(18(14-15)25(26)27)24-12-6-2-3-7-13-24;1-29-17-6-3-2-5-14(17)18-23-19(30-24-18)13-7-8-15(16(11-13)26(27)28)25-10-4-9-20(21,22)12-25;20-19(21,22)30-16-4-2-1-3-13(16)17-23-18(31-24-17)12-5-6-14(15(11-12)26(27)28)25-7-9-29-10-8-25;20-19(21,22)29-16-6-2-1-5-13(16)17-23-18(30-24-17)12-7-8-14(15(11-12)26(27)28)25-9-3-4-10-25;1-26-17-7-3-2-6-14(17)18-20-19(27-21-18)13-8-9-15(16(12-13)23(24)25)22-10-4-5-11-22/h3-4,7-10,13H,1-2,5-6,11-12H2;4-5,8-11,14H,2-3,6-7,12-13H2,1H3;2-3,5-8,11H,4,9-10,12H2,1H3;1-6,11H,7-10H2;1-2,5-8,11H,3-4,9-10H2;2-3,6-9,12H,4-5,10-11H2,1H3
• InChIKey: GIPBTBGNAMTYMD-UHFFFAOYSA-N
• XLogP: 27.63
• TPSA: 576.41 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2482.29
LogP ≤ 5	27.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine?

The IUPAC name of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine (CID 158267188) is 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine.

What is the SMILES notation for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine?

The canonical SMILES for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine is COc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1.COc1ccccc1-c1noc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)n1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCCC1.O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCOCC1.

What is the InChIKey of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine?

The InChIKey is GIPBTBGNAMTYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4.C21H22N4O4.C20H18F2N4O4.C19H15F3N4O5.C19H15F3N4O4.C19H18N4O4/c22-21(23,24)31-18-8-4-3-7-15(18)19-25-20(32-26-19)14-9-10-16(17(13-14)28(29)30)27-11-5-1-2-6-12-27;1-28-19-9-5-4-8-16(19)20-22-21(29-23-20)15-10-11-17(18(14-15)25(26)27)24-12-6-2-3-7-13-24;1-29-17-6-3-2-5-14(17)18-23-19(30-24-18)13-7-8-15(16(11-13)26(27)28)25-10-4-9-20(21,22)12-25;20-19(21,22)30-16-4-2-1-3-13(16)17-23-18(31-24-17)12-5-6-14(15(11-12)26(27)28)25-7-9-29-10-8-25;20-19(21,22)29-16-6-2-1-5-13(16)17-23-18(30-24-17)12-7-8-14(15(11-12)26(27)28)25-9-3-4-10-25;1-26-17-7-3-2-6-14(17)18-20-19(27-21-18)13-8-9-15(16(12-13)23(24)25)22-10-4-5-11-22/h3-4,7-10,13H,1-2,5-6,11-12H2;4-5,8-11,14H,2-3,6-7,12-13H2,1H3;2-3,5-8,11H,4,9-10,12H2,1H3;1-6,11H,7-10H2;1-2,5-8,11H,3-4,9-10H2;2-3,6-9,12H,4-5,10-11H2,1H3.

What are the key properties of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine?

5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine has a molecular weight of 2482.29 g/mol, XLogP of 27.63, 30 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine is sourced from PubChem (CID 158267188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).