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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine

C94H110N16O16 — CID 161424947

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 161424947) has the molecular formula C94H110N16O16 and a molecular weight of 1720.01 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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine.

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
• PubChem CID: 161424947
• Molecular Formula: C94H110N16O16
• Molecular Weight: 1720.01 g/mol
• Exact Mass: 1718.83
• 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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
• SMILES: CCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)no2)cc1OC.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCNCC4)cc3C)no2)cc1OCC
• InChI: InChI=1S/C28H34N4O6.C25H30N4O4.C24H28N4O4.C17H18N4O2/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;1-5-31-21-10-8-18(16-22(21)32-6-2)24-26-23(27-33-24)20-9-7-19(15-17(20)3)25(30)29-13-11-28(4)12-14-29;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;1-3-22-14-6-5-13(11-15(14)23-4-2)17-19-16(20-21-17)12-7-9-18-10-8-12/h8-11,16-17H,7,12-15H2,1-6H3;7-10,15-16H,5-6,11-14H2,1-4H3;6-9,14-15,25H,4-5,10-13H2,1-3H3;5-11H,3-4H2,1-2H3,(H,19,20,21)
• InChIKey: VXFSWTAZXIOKCL-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 350.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.01
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine (CID 161424947) 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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine.

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine is CCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3C)no2)cc1OC.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C(=O)N4CCNCC4)cc3C)no2)cc1OCC.

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?

The InChIKey is VXFSWTAZXIOKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6.C25H30N4O4.C24H28N4O4.C17H18N4O2/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;1-5-31-21-10-8-18(16-22(21)32-6-2)24-26-23(27-33-24)20-9-7-19(15-17(20)3)25(30)29-13-11-28(4)12-14-29;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;1-3-22-14-6-5-13(11-15(14)23-4-2)17-19-16(20-21-17)12-7-9-18-10-8-12/h8-11,16-17H,7,12-15H2,1-6H3;7-10,15-16H,5-6,11-14H2,1-4H3;6-9,14-15,25H,4-5,10-13H2,1-3H3;5-11H,3-4H2,1-2H3,(H,19,20,21).

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine?

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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 1720.01 g/mol, XLogP of 15.60, 26 rotatable bonds, 2 hydrogen bond donors, and 27 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]-(4-methylpiperazin-1-yl)methanone;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-piperazin-1-ylmethanone;4-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 161424947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).