tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C90H105F3N14O13 — CID 160773003

About tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 160773003) has the molecular formula C90H105F3N14O13 and a molecular weight of 1647.91 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 160773003
• Molecular Formula: C90H105F3N14O13
• Molecular Weight: 1647.91 g/mol
• Exact Mass: 1646.79
• IUPAC Name: tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• SMILES: CCOc1cc(-c2nc(C3CCN(C)CC3)no2)ccc1C.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)no2)cc1OC.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCNCC4)cc3C)no2)cc1OCC.CN1CCC(c2noc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)n2)CC1
• InChI: InChI=1S/C28H34N4O6.C24H28N4O4.C21H20F3N3O.C17H23N3O2/c1-7-36-22-11-9-19(17-23(22)35-6)25-29-24(30-38-25)21-10-8-20(16-18(21)2)26(33)31-12-14-32(15-13-31)27(34)37-28(3,4)5;1-4-30-20-9-7-17(15-21(20)31-5-2)23-26-22(27-32-23)19-8-6-18(14-16(19)3)24(29)28-12-10-25-11-13-28;1-27-11-9-15(10-12-27)19-25-20(28-26-19)16-7-8-17(14-5-3-2-4-6-14)18(13-16)21(22,23)24;1-4-21-15-11-14(6-5-12(15)2)17-18-16(19-22-17)13-7-9-20(3)10-8-13/h8-11,16-17H,7,12-15H2,1-6H3;6-9,14-15,25H,4-5,10-13H2,1-3H3;2-8,13,15H,9-12H2,1H3;5-6,11,13H,4,7-10H2,1-3H3
• InChIKey: RZOJQVYFLVXFSW-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 290.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.91
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 160773003) is tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCOc1cc(-c2nc(C3CCN(C)CC3)no2)ccc1C.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)no2)cc1OC.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCNCC4)cc3C)no2)cc1OCC.CN1CCC(c2noc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)n2)CC1.

What is the InChIKey of tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The InChIKey is RZOJQVYFLVXFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6.C24H28N4O4.C21H20F3N3O.C17H23N3O2/c1-7-36-22-11-9-19(17-23(22)35-6)25-29-24(30-38-25)21-10-8-20(16-18(21)2)26(33)31-12-14-32(15-13-31)27(34)37-28(3,4)5;1-4-30-20-9-7-17(15-21(20)31-5-2)23-26-22(27-32-23)19-8-6-18(14-16(19)3)24(29)28-12-10-25-11-13-28;1-27-11-9-15(10-12-27)19-25-20(28-26-19)16-7-8-17(14-5-3-2-4-6-14)18(13-16)21(22,23)24;1-4-21-15-11-14(6-5-12(15)2)17-18-16(19-22-17)13-7-9-20(3)10-8-13/h8-11,16-17H,7,12-15H2,1-6H3;6-9,14-15,25H,4-5,10-13H2,1-3H3;2-8,13,15H,9-12H2,1H3;5-6,11,13H,4,7-10H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 1647.91 g/mol, XLogP of 16.85, 20 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoyl]piperazine-1-carboxylate;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;5-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole;3-(1-methylpiperidin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 160773003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).