1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide

C88H112F6N22O5S — CID 158281361

About 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide

1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 158281361) has the molecular formula C88H112F6N22O5S and a molecular weight of 1704.07 g/mol. Its IUPAC name is 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 158281361
• Molecular Formula: C88H112F6N22O5S
• Molecular Weight: 1704.07 g/mol
• Exact Mass: 1702.88
• IUPAC Name: 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(CC(=O)c1cnc(N2CCN(C(C)(C)C)CC2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(C(C)(C)C)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(CC(F)(F)F)CC2)s1
• InChI: InChI=1S/C24H32N4O2.C23H32N6O.C21H25F3N6O.C20H23F3N6OS/c1-17(13-18-15-25-20-8-6-5-7-19(18)20)14-21(29)22-16-26-23(30-22)27-9-11-28(12-10-27)24(2,3)4;1-16(13-17-15-24-19-8-6-5-7-18(17)19)14-20(30)21-25-22(27-26-21)28-9-11-29(12-10-28)23(2,3)4;1-14(10-15-12-25-17-5-3-2-4-16(15)17)11-18(31)19-26-20(28-27-19)30-8-6-29(7-9-30)13-21(22,23)24;1-13(10-14-11-24-16-5-3-2-4-15(14)16)25-17(30)18-26-27-19(31-18)29-8-6-28(7-9-29)12-20(21,22)23/h5-8,15-17,25H,9-14H2,1-4H3;5-8,15-16,24H,9-14H2,1-4H3,(H,25,26,27);2-5,12,14,25H,6-11,13H2,1H3,(H,26,27,28);2-5,11,13,24H,6-10,12H2,1H3,(H,25,30)
• InChIKey: GKGDAALFCRAKQK-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 304.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1704.07
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide (CID 158281361) is 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is CC(CC(=O)c1cnc(N2CCN(C(C)(C)C)CC2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(C(C)(C)C)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(CC(F)(F)F)CC2)s1.

What is the InChIKey of 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is GKGDAALFCRAKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.C23H32N6O.C21H25F3N6O.C20H23F3N6OS/c1-17(13-18-15-25-20-8-6-5-7-19(18)20)14-21(29)22-16-26-23(30-22)27-9-11-28(12-10-27)24(2,3)4;1-16(13-17-15-24-19-8-6-5-7-18(17)19)14-20(30)21-25-22(27-26-21)28-9-11-29(12-10-28)23(2,3)4;1-14(10-15-12-25-17-5-3-2-4-16(15)17)11-18(31)19-26-20(28-27-19)30-8-6-29(7-9-30)13-21(22,23)24;1-13(10-14-11-24-16-5-3-2-4-15(14)16)25-17(30)18-26-27-19(31-18)29-8-6-28(7-9-29)12-20(21,22)23/h5-8,15-17,25H,9-14H2,1-4H3;5-8,15-16,24H,9-14H2,1-4H3,(H,25,26,27);2-5,12,14,25H,6-11,13H2,1H3,(H,26,27,28);2-5,11,13,24H,6-10,12H2,1H3,(H,25,30).

What are the key properties of 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide?

1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 1704.07 g/mol, XLogP of 14.67, 25 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-tert-butylpiperazin-1-yl)-1,3-oxazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 158281361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).