About 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 171837838) has the molecular formula C25H31N5O3S
and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.
Molecular Properties
| Compound Name | 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone |
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| PubChem CID | 171837838 |
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| Molecular Formula | C25H31N5O3S |
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| Molecular Weight | 481.62 g/mol |
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| Exact Mass | 481.21 |
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| IUPAC Name | 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone |
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| SMILES | Cc1cc(N[C@@H]2CCCN(CC(=O)N3CCC(O)CC3)C2)nnc1-c1ccc2sccc2c1O |
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| InChI | InChI=1S/C25H31N5O3S/c1-16-13-22(27-28-24(16)20-4-5-21-19(25(20)33)8-12-34-21)26-17-3-2-9-29(14-17)15-23(32)30-10-6-18(31)7-11-30/h4-5,8,12-13,17-18,31,33H,2-3,6-7,9-11,14-15H2,1H3,(H,26,27)/t17-/m1/s1 |
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| InChIKey | DMEFPPPBZHVSDE-QGZVFWFLSA-N |
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| XLogP | 3.23 |
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| TPSA | 101.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.62 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 171837838) is 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is Cc1cc(N[C@@H]2CCCN(CC(=O)N3CCC(O)CC3)C2)nnc1-c1ccc2sccc2c1O.
What is the InChIKey of 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is DMEFPPPBZHVSDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-16-13-22(27-28-24(16)20-4-5-21-19(25(20)33)8-12-34-21)26-17-3-2-9-29(14-17)15-23(32)30-10-6-18(31)7-11-30/h4-5,8,12-13,17-18,31,33H,2-3,6-7,9-11,14-15H2,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 481.62 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 171837838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).