About (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312905) has the molecular formula C25H25N5O3S
and a molecular weight of 475.57 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| PubChem CID | 58312905 |
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| Molecular Formula | C25H25N5O3S |
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| Molecular Weight | 475.57 g/mol |
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| Exact Mass | 475.17 |
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| IUPAC Name | (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| SMILES | COc1cccc2ccc(CN[C@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12 |
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| InChI | InChI=1S/C25H25N5O3S/c1-33-21-6-2-4-16-7-8-18(28-24(16)21)14-27-19-5-3-11-30(15-19)25-26-10-9-17(29-25)12-22-20(31)13-23(32)34-22/h2,4,6-10,12,19,27H,3,5,11,13-15H2,1H3/b22-12-/t19-/m0/s1 |
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| InChIKey | MYJFWEOXFKJQII-ZIHVZMLCSA-N |
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| XLogP | 3.37 |
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| TPSA | 97.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 475.57 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Analyze (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312905) is (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COc1cccc2ccc(CN[C@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12.
What is the InChIKey of (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is MYJFWEOXFKJQII-ZIHVZMLCSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-33-21-6-2-4-16-7-8-18(28-24(16)21)14-27-19-5-3-11-30(15-19)25-26-10-9-17(29-25)12-22-20(31)13-23(32)34-22/h2,4,6-10,12,19,27H,3,5,11,13-15H2,1H3/b22-12-/t19-/m0/s1.
What are the key properties of (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 475.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3S)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).