Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
C35H38N8O2S2 — CID 155593856
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C35H38N8O2S2/c1-4-45-32(44)28-29(25-17-36-43(20(25)3)18-35-14-21-11-22(15-35)13-23(12-21)16-35)47-34(38-28)42-10-9-24-19(2)30(40-41-31(24)42)39-33-37-26-7-5-6-8-27(26)46-33/h5-8,17,21-23H,4,9-16,18H2,1-3H3,(H,37,39,40)
InChIKeyAAGIMPSCTIIULL-UHFFFAOYSA-N
MW666.88 g/mol
LogP7.85
Rot. Bonds8
About Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155593856) has the molecular formula C35H38N8O2S2 and a molecular weight of 666.88 g/mol. Its IUPAC name is ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate.
Molecular Properties
| Compound Name | Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate |
|---|---|
| PubChem CID | 155593856 |
| Molecular Formula | C35H38N8O2S2 |
| Molecular Weight | 666.88 g/mol |
| Exact Mass | 666.26 |
| IUPAC Name | ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate |
| SMILES | CCOC(=O)c1nc(N2CCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1C |
| InChI | InChI=1S/C35H38N8O2S2/c1-4-45-32(44)28-29(25-17-36-43(20(25)3)18-35-14-21-11-22(15-35)13-23(12-21)16-35)47-34(38-28)42-10-9-24-19(2)30(40-41-31(24)42)39-33-37-26-7-5-6-8-27(26)46-33/h5-8,17,21-23H,4,9-16,18H2,1-3H3,(H,37,39,40) |
| InChIKey | AAGIMPSCTIIULL-UHFFFAOYSA-N |
| XLogP | 7.85 |
| TPSA | 110.95 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 666.88 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate (CID 155593856) is ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is AAGIMPSCTIIULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O2S2/c1-4-45-32(44)28-29(25-17-36-43(20(25)3)18-35-14-21-11-22(15-35)13-23(12-21)16-35)47-34(38-28)42-10-9-24-19(2)30(40-41-31(24)42)39-33-37-26-7-5-6-8-27(26)46-33/h5-8,17,21-23H,4,9-16,18H2,1-3H3,(H,37,39,40).
What are the key properties of Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?
Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 666.88 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155593856 — identifiers, structure, computed properties (public domain)
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