1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one

C101H137F6N21O5S — CID 158321825

About 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one

1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one (PubChem CID 158321825) has the molecular formula C101H137F6N21O5S and a molecular weight of 1871.40 g/mol. Its IUPAC name is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one.

Molecular Properties

• Compound Name: 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one
• PubChem CID: 158321825
• Molecular Formula: C101H137F6N21O5S
• Molecular Weight: 1871.40 g/mol
• Exact Mass: 1870.07
• IUPAC Name: 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one
• SMILES: CC(C)CCC(CC(=O)c1cnc(N2CCN(CC(F)(F)F)CC2)o1)Cc1c[nH]c2ccccc12.CC(C)CCC(CC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CCN1CCN(c2n[nH]c(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)n2)CC1.CCN1CCN(c2nnc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)s2)CC1
• InChI: InChI=1S/C26H33F3N4O2.C25H33F3N6O.C25H36N6O.C25H35N5OS/c1-18(2)7-8-19(13-20-15-30-22-6-4-3-5-21(20)22)14-23(34)24-16-31-25(35-24)33-11-9-32(10-12-33)17-26(27,28)29;1-17(2)7-8-18(13-19-15-29-21-6-4-3-5-20(19)21)14-22(35)23-30-24(32-31-23)34-11-9-33(10-12-34)16-25(26,27)28;1-4-30-11-13-31(14-12-30)25-27-24(28-29-25)23(32)16-19(10-9-18(2)3)15-20-17-26-22-8-6-5-7-21(20)22;1-4-29-11-13-30(14-12-29)25-28-27-24(32-25)23(31)16-19(10-9-18(2)3)15-20-17-26-22-8-6-5-7-21(20)22/h3-6,15-16,18-19,30H,7-14,17H2,1-2H3;3-6,15,17-18,29H,7-14,16H2,1-2H3,(H,30,31,32);5-8,17-19,26H,4,9-16H2,1-3H3,(H,27,28,29);5-8,17-19,26H,4,9-16H2,1-3H3
• InChIKey: GOYDWPWAZYFFIQ-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 292.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.40
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one?

The IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one (CID 158321825) is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one.

What is the SMILES notation for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one?

The canonical SMILES for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one is CC(C)CCC(CC(=O)c1cnc(N2CCN(CC(F)(F)F)CC2)o1)Cc1c[nH]c2ccccc12.CC(C)CCC(CC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CCN1CCN(c2n[nH]c(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)n2)CC1.CCN1CCN(c2nnc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)s2)CC1.

What is the InChIKey of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one?

The InChIKey is GOYDWPWAZYFFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2.C25H33F3N6O.C25H36N6O.C25H35N5OS/c1-18(2)7-8-19(13-20-15-30-22-6-4-3-5-21(20)22)14-23(34)24-16-31-25(35-24)33-11-9-32(10-12-33)17-26(27,28)29;1-17(2)7-8-18(13-19-15-29-21-6-4-3-5-20(19)21)14-22(35)23-30-24(32-31-23)34-11-9-33(10-12-34)16-25(26,27)28;1-4-30-11-13-31(14-12-30)25-27-24(28-29-25)23(32)16-19(10-9-18(2)3)15-20-17-26-22-8-6-5-7-21(20)22;1-4-29-11-13-30(14-12-29)25-28-27-24(32-25)23(31)16-19(10-9-18(2)3)15-20-17-26-22-8-6-5-7-21(20)22/h3-6,15-16,18-19,30H,7-14,17H2,1-2H3;3-6,15,17-18,29H,7-14,16H2,1-2H3,(H,30,31,32);5-8,17-19,26H,4,9-16H2,1-3H3,(H,27,28,29);5-8,17-19,26H,4,9-16H2,1-3H3.

What are the key properties of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one?

1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one has a molecular weight of 1871.40 g/mol, XLogP of 19.87, 40 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;1-[3-(4-ethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one is sourced from PubChem (CID 158321825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).