N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
C68H59N17O2S — CID 143611179
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
SMILESCC.CC.COc1cnc2c(NCc3nnc4ccc(-c5ccc6ncsc6c5)nn34)ccnc2c1.Cc1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)on1.c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)cc1
InChIInChI=1S/C22H16N8OS.C22H16N4.C20H15N5O.2C2H6/c1-31-14-9-18-22(25-10-14)17(6-7-23-18)24-11-21-28-27-20-5-4-15(29-30(20)21)13-2-3-16-19(8-13)32-12-26-16;1-2-5-17(6-3-1)19-9-11-21-24-25-22(26(21)15-19)14-16-8-10-20-18(13-16)7-4-12-23-20;1-13-9-18(26-24-13)16-5-7-19-22-23-20(25(19)12-16)11-14-4-6-17-15(10-14)3-2-8-21-17;2*1-2/h2-10,12H,11H2,1H3,(H,23,24);1-13,15H,14H2;2-10,12H,11H2,1H3;2*1-2H3
InChIKeyROYICZKRRZYVMD-UHFFFAOYSA-N
MW1178.40 g/mol
LogP14.38
Rot. Bonds11
About N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline (PubChem CID 143611179) has the molecular formula C68H59N17O2S and a molecular weight of 1178.40 g/mol. Its IUPAC name is N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline.
Molecular Properties
| Compound Name | N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline |
|---|---|
| PubChem CID | 143611179 |
| Molecular Formula | C68H59N17O2S |
| Molecular Weight | 1178.40 g/mol |
| Exact Mass | 1177.48 |
| IUPAC Name | N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline |
| SMILES | CC.CC.COc1cnc2c(NCc3nnc4ccc(-c5ccc6ncsc6c5)nn34)ccnc2c1.Cc1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)on1.c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)cc1 |
| InChI | InChI=1S/C22H16N8OS.C22H16N4.C20H15N5O.2C2H6/c1-31-14-9-18-22(25-10-14)17(6-7-23-18)24-11-21-28-27-20-5-4-15(29-30(20)21)13-2-3-16-19(8-13)32-12-26-16;1-2-5-17(6-3-1)19-9-11-21-24-25-22(26(21)15-19)14-16-8-10-20-18(13-16)7-4-12-23-20;1-13-9-18(26-24-13)16-5-7-19-22-23-20(25(19)12-16)11-14-4-6-17-15(10-14)3-2-8-21-17;2*1-2/h2-10,12H,11H2,1H3,(H,23,24);1-13,15H,14H2;2-10,12H,11H2,1H3;2*1-2H3 |
| InChIKey | ROYICZKRRZYVMD-UHFFFAOYSA-N |
| XLogP | 14.38 |
| TPSA | 215.20 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1178.40 |
| LogP ≤ 5 | 14.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline?
The IUPAC name of N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline (CID 143611179) is N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline.
What is the SMILES notation for N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline?
The canonical SMILES for N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline is CC.CC.COc1cnc2c(NCc3nnc4ccc(-c5ccc6ncsc6c5)nn34)ccnc2c1.Cc1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)on1.c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)cc1.
What is the InChIKey of N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline?
The InChIKey is ROYICZKRRZYVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N8OS.C22H16N4.C20H15N5O.2C2H6/c1-31-14-9-18-22(25-10-14)17(6-7-23-18)24-11-21-28-27-20-5-4-15(29-30(20)21)13-2-3-16-19(8-13)32-12-26-16;1-2-5-17(6-3-1)19-9-11-21-24-25-22(26(21)15-19)14-16-8-10-20-18(13-16)7-4-12-23-20;1-13-9-18(26-24-13)16-5-7-19-22-23-20(25(19)12-16)11-14-4-6-17-15(10-14)3-2-8-21-17;2*1-2/h2-10,12H,11H2,1H3,(H,23,24);1-13,15H,14H2;2-10,12H,11H2,1H3;2*1-2H3.
What are the key properties of N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline?
N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline has a molecular weight of 1178.40 g/mol, XLogP of 14.38, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline is sourced from PubChem (CID 143611179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 143611179 — identifiers, structure, computed properties (public domain)
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