About (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312732) has the molecular formula C24H23N5O2S
and a molecular weight of 445.55 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| PubChem CID | 58312732 |
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| Molecular Formula | C24H23N5O2S |
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| Molecular Weight | 445.55 g/mol |
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| Exact Mass | 445.16 |
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| IUPAC Name | (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| SMILES | O=C1CC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5ccccc5n4)C3)n2)S1 |
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| InChI | InChI=1S/C24H23N5O2S/c30-21-13-23(31)32-22(21)12-17-9-10-25-24(28-17)29-11-3-5-19(15-29)26-14-18-8-7-16-4-1-2-6-20(16)27-18/h1-2,4,6-10,12,19,26H,3,5,11,13-15H2/b22-12-/t19-/m1/s1 |
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| InChIKey | BRUATQPUASAGLZ-JJUBJSHISA-N |
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| XLogP | 3.36 |
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| TPSA | 88.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 445.55 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312732) is (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5ccccc5n4)C3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is BRUATQPUASAGLZ-JJUBJSHISA-N. The full InChI is InChI=1S/C24H23N5O2S/c30-21-13-23(31)32-22(21)12-17-9-10-25-24(28-17)29-11-3-5-19(15-29)26-14-18-8-7-16-4-1-2-6-20(16)27-18/h1-2,4,6-10,12,19,26H,3,5,11,13-15H2/b22-12-/t19-/m1/s1.
What are the key properties of (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 445.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).