3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one
C86H108F6N22O7S — CID 158069542
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cnc(N2CCN(CCOC(F)(F)F)CC2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(CCOC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C)C(C)C2)s1)Cc1c[nH]c2ccccc12.CC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(C)C(C)C2)n[nH]1
InChIInChI=1S/C23H27F3N4O3.C22H27F3N6O2.C21H27N5OS.C20H27N7O/c1-16(12-17-14-27-19-5-3-2-4-18(17)19)13-20(31)21-15-28-22(33-21)30-8-6-29(7-9-30)10-11-32-23(24,25)26;1-15(12-16-14-26-18-5-3-2-4-17(16)18)13-19(32)20-27-21(29-28-20)31-8-6-30(7-9-31)10-11-33-22(23,24)25;1-14(10-16-12-22-18-7-5-4-6-17(16)18)11-19(27)20-23-24-21(28-20)26-9-8-25(3)15(2)13-26;1-13(10-15-11-21-17-7-5-4-6-16(15)17)22-19(28)18-23-20(25-24-18)27-9-8-26(3)14(2)12-27/h2-5,14-16,27H,6-13H2,1H3;2-5,14-15,26H,6-13H2,1H3,(H,27,28,29);4-7,12,14-15,22H,8-11,13H2,1-3H3;4-7,11,13-14,21H,8-10,12H2,1-3H3,(H,22,28)(H,23,24,25)
InChIKeyFLQTXRDZYZNFEE-UHFFFAOYSA-N
MW1708.01 g/mol
LogP13.06
Rot. Bonds29
About 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one
3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one (PubChem CID 158069542) has the molecular formula C86H108F6N22O7S and a molecular weight of 1708.01 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one.
Molecular Properties
| Compound Name | 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one |
|---|---|
| PubChem CID | 158069542 |
| Molecular Formula | C86H108F6N22O7S |
| Molecular Weight | 1708.01 g/mol |
| Exact Mass | 1706.84 |
| IUPAC Name | 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one |
| SMILES | CC(CC(=O)c1cnc(N2CCN(CCOC(F)(F)F)CC2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(CCOC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C)C(C)C2)s1)Cc1c[nH]c2ccccc12.CC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(C)C(C)C2)n[nH]1 |
| InChI | InChI=1S/C23H27F3N4O3.C22H27F3N6O2.C21H27N5OS.C20H27N7O/c1-16(12-17-14-27-19-5-3-2-4-18(17)19)13-20(31)21-15-28-22(33-21)30-8-6-29(7-9-30)10-11-32-23(24,25)26;1-15(12-16-14-26-18-5-3-2-4-17(16)18)13-19(32)20-27-21(29-28-20)31-8-6-30(7-9-31)10-11-33-22(23,24)25;1-14(10-16-12-22-18-7-5-4-6-17(16)18)11-19(27)20-23-24-21(28-20)26-9-8-25(3)15(2)13-26;1-13(10-15-11-21-17-7-5-4-6-16(15)17)22-19(28)18-23-20(25-24-18)27-9-8-26(3)14(2)12-27/h2-5,14-16,27H,6-13H2,1H3;2-5,14-15,26H,6-13H2,1H3,(H,27,28,29);4-7,12,14-15,22H,8-11,13H2,1-3H3;4-7,11,13-14,21H,8-10,12H2,1-3H3,(H,22,28)(H,23,24,25) |
| InChIKey | FLQTXRDZYZNFEE-UHFFFAOYSA-N |
| XLogP | 13.06 |
| TPSA | 322.80 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1708.01 |
| LogP ≤ 5 | 13.06 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one?
The IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one (CID 158069542) is 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one.
What is the SMILES notation for 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one?
The canonical SMILES for 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one is CC(CC(=O)c1cnc(N2CCN(CCOC(F)(F)F)CC2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(CCOC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C)C(C)C2)s1)Cc1c[nH]c2ccccc12.CC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(C)C(C)C2)n[nH]1.
What is the InChIKey of 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one?
The InChIKey is FLQTXRDZYZNFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3.C22H27F3N6O2.C21H27N5OS.C20H27N7O/c1-16(12-17-14-27-19-5-3-2-4-18(17)19)13-20(31)21-15-28-22(33-21)30-8-6-29(7-9-30)10-11-32-23(24,25)26;1-15(12-16-14-26-18-5-3-2-4-17(16)18)13-19(32)20-27-21(29-28-20)31-8-6-30(7-9-31)10-11-33-22(23,24)25;1-14(10-16-12-22-18-7-5-4-6-17(16)18)11-19(27)20-23-24-21(28-20)26-9-8-25(3)15(2)13-26;1-13(10-15-11-21-17-7-5-4-6-16(15)17)22-19(28)18-23-20(25-24-18)27-9-8-26(3)14(2)12-27/h2-5,14-16,27H,6-13H2,1H3;2-5,14-15,26H,6-13H2,1H3,(H,27,28,29);4-7,12,14-15,22H,8-11,13H2,1-3H3;4-7,11,13-14,21H,8-10,12H2,1-3H3,(H,22,28)(H,23,24,25).
What are the key properties of 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one?
3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one has a molecular weight of 1708.01 g/mol, XLogP of 13.06, 29 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]-1H-1,2,4-triazole-5-carboxamide;1-[5-(3,4-dimethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one is sourced from PubChem (CID 158069542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158069542 — identifiers, structure, computed properties (public domain)
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