About (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
(5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312834) has the molecular formula C25H24FN5O2S
and a molecular weight of 477.57 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| PubChem CID | 58312834 |
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| Molecular Formula | C25H24FN5O2S |
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| Molecular Weight | 477.57 g/mol |
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| Exact Mass | 477.16 |
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| IUPAC Name | (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| SMILES | O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5cccc(F)c5n4)CC3)n2)S1 |
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| InChI | InChI=1S/C25H24FN5O2S/c26-20-3-1-2-17-4-5-19(29-24(17)20)15-27-14-16-7-10-31(11-8-16)25-28-9-6-18(30-25)12-22-21(32)13-23(33)34-22/h1-6,9,12,16,27H,7-8,10-11,13-15H2/b22-12- |
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| InChIKey | DDTMJWKZNUOART-UUYOSTAYSA-N |
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| XLogP | 3.74 |
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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 | 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 | 477.57 |
| LogP ≤ 5 | 3.74 |
| 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-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312834) is (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5cccc(F)c5n4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is DDTMJWKZNUOART-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c26-20-3-1-2-17-4-5-19(29-24(17)20)15-27-14-16-7-10-31(11-8-16)25-28-9-6-18(30-25)12-22-21(32)13-23(33)34-22/h1-6,9,12,16,27H,7-8,10-11,13-15H2/b22-12-.
What are the key properties of (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 477.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[[(8-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).