4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one

C88H113F3N20O5S2 — CID 157486701

About 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one

4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one (PubChem CID 157486701) has the molecular formula C88H113F3N20O5S2 and a molecular weight of 1652.13 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one
• PubChem CID: 157486701
• Molecular Formula: C88H113F3N20O5S2
• Molecular Weight: 1652.13 g/mol
• Exact Mass: 1650.86
• IUPAC Name: 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one
• SMILES: CC(CC(=O)c1cnc(N2C[C@@H](C)N(C)[C@H](C)C2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2C[C@@H](C)N(C)[C@H](C)C2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C)C(C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2C[C@@H](C)N(C)[C@H](C)C2)s1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C23H30N4O2.C22H30N6O.C22H29N5OS.C21H24F3N5OS/c1-15(9-18-11-24-20-8-6-5-7-19(18)20)10-21(28)22-12-25-23(29-22)27-13-16(2)26(4)17(3)14-27;1-14(9-17-11-23-19-8-6-5-7-18(17)19)10-20(29)21-24-22(26-25-21)28-12-15(2)27(4)16(3)13-28;1-14(9-17-11-23-19-8-6-5-7-18(17)19)10-20(28)21-24-25-22(29-21)27-12-15(2)26(4)16(3)13-27;1-13(9-14-11-25-16-6-4-3-5-15(14)16)10-17(30)19-26-27-20(31-19)29-8-7-28(2)18(12-29)21(22,23)24/h5-8,11-12,15-17,24H,9-10,13-14H2,1-4H3;5-8,11,14-16,23H,9-10,12-13H2,1-4H3,(H,24,25,26);5-8,11,14-16,23H,9-10,12-13H2,1-4H3;3-6,11,13,18,25H,7-10,12H2,1-2H3/t15?,16-,17-;2*14?,15-,16-;/m111./s1
• InChIKey: BWUJRAUKZXFDOO-QLHWESKESA-N
• XLogP: 15.56
• TPSA: 276.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.13
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one?

The IUPAC name of 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one (CID 157486701) is 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one.

What is the SMILES notation for 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one?

The canonical SMILES for 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one is CC(CC(=O)c1cnc(N2C[C@@H](C)N(C)[C@H](C)C2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2C[C@@H](C)N(C)[C@H](C)C2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C)C(C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2C[C@@H](C)N(C)[C@H](C)C2)s1)Cc1c[nH]c2ccccc12.

What is the InChIKey of 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one?

The InChIKey is BWUJRAUKZXFDOO-QLHWESKESA-N. The full InChI is InChI=1S/C23H30N4O2.C22H30N6O.C22H29N5OS.C21H24F3N5OS/c1-15(9-18-11-24-20-8-6-5-7-19(18)20)10-21(28)22-12-25-23(29-22)27-13-16(2)26(4)17(3)14-27;1-14(9-17-11-23-19-8-6-5-7-18(17)19)10-20(29)21-24-22(26-25-21)28-12-15(2)27(4)16(3)13-28;1-14(9-17-11-23-19-8-6-5-7-18(17)19)10-20(28)21-24-25-22(29-21)27-12-15(2)26(4)16(3)13-27;1-13(9-14-11-25-16-6-4-3-5-15(14)16)10-17(30)19-26-27-20(31-19)29-8-7-28(2)18(12-29)21(22,23)24/h5-8,11-12,15-17,24H,9-10,13-14H2,1-4H3;5-8,11,14-16,23H,9-10,12-13H2,1-4H3,(H,24,25,26);5-8,11,14-16,23H,9-10,12-13H2,1-4H3;3-6,11,13,18,25H,7-10,12H2,1-2H3/t15?,16-,17-;2*14?,15-,16-;/m111./s1.

What are the key properties of 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one?

4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one has a molecular weight of 1652.13 g/mol, XLogP of 15.56, 24 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one is sourced from PubChem (CID 157486701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).