1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

C96H85F8N25O6S2 — CID 158796175

About 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 158796175) has the molecular formula C96H85F8N25O6S2 and a molecular weight of 1901.02 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• PubChem CID: 158796175
• Molecular Formula: C96H85F8N25O6S2
• Molecular Weight: 1901.02 g/mol
• Exact Mass: 1899.64
• IUPAC Name: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• SMILES: Cc1nnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)o1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(C2=NCCS2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nc3ccccc3o2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C27H22F2N6O2.C23H21F2N7O2.C23H22F2N6OS.C23H20F2N6OS/c28-20-9-5-18(6-10-20)25-31-26(19-7-11-21(29)12-8-19)35(32-25)17-24(36)33-13-15-34(16-14-33)27-30-22-3-1-2-4-23(22)37-27;1-15-27-28-23(34-15)31-12-10-30(11-13-31)20(33)14-32-22(17-4-8-19(25)9-5-17)26-21(29-32)16-2-6-18(24)7-3-16;2*24-18-5-1-16(2-6-18)21-27-22(17-3-7-19(25)8-4-17)31(28-21)15-20(32)29-10-12-30(13-11-29)23-26-9-14-33-23/h1-12H,13-17H2;2-9H,10-14H2,1H3;1-8H,9-15H2;1-9,14H,10-13,15H2
• InChIKey: ISWUWSXVLQMCHH-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 307.24 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.02
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (CID 158796175) is 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is Cc1nnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)o1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(C2=NCCS2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nc3ccccc3o2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccs2)CC1.

What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The InChIKey is ISWUWSXVLQMCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O2.C23H21F2N7O2.C23H22F2N6OS.C23H20F2N6OS/c28-20-9-5-18(6-10-20)25-31-26(19-7-11-21(29)12-8-19)35(32-25)17-24(36)33-13-15-34(16-14-33)27-30-22-3-1-2-4-23(22)37-27;1-15-27-28-23(34-15)31-12-10-30(11-13-31)20(33)14-32-22(17-4-8-19(25)9-5-17)26-21(29-32)16-2-6-18(24)7-3-16;2*24-18-5-1-16(2-6-18)21-27-22(17-3-7-19(25)8-4-17)31(28-21)15-20(32)29-10-12-30(13-11-29)23-26-9-14-33-23/h1-12H,13-17H2;2-9H,10-14H2,1H3;1-8H,9-15H2;1-9,14H,10-13,15H2.

What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 1901.02 g/mol, XLogP of 14.14, 19 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 158796175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).