About (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
(5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312791) has the molecular formula C25H25N5O2S
and a molecular weight of 459.58 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| PubChem CID | 58312791 |
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| Molecular Formula | C25H25N5O2S |
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| Molecular Weight | 459.58 g/mol |
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| Exact Mass | 459.17 |
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| IUPAC Name | (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| SMILES | O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5ccccc5n4)CC3)n2)S1 |
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| InChI | InChI=1S/C25H25N5O2S/c31-22-14-24(32)33-23(22)13-19-7-10-27-25(29-19)30-11-8-17(9-12-30)15-26-16-20-6-5-18-3-1-2-4-21(18)28-20/h1-7,10,13,17,26H,8-9,11-12,14-16H2/b23-13- |
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| InChIKey | KEJGSSVXCVXHPV-QRVIBDJDSA-N |
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| XLogP | 3.60 |
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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 | 33 |
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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 | 459.58 |
| LogP ≤ 5 | 3.60 |
| 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-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312791) is (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5ccccc5n4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is KEJGSSVXCVXHPV-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H25N5O2S/c31-22-14-24(32)33-23(22)13-19-7-10-27-25(29-19)30-11-8-17(9-12-30)15-26-16-20-6-5-18-3-1-2-4-21(18)28-20/h1-7,10,13,17,26H,8-9,11-12,14-16H2/b23-13-.
What are the key properties of (5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 459.58 g/mol, XLogP of 3.60, 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-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).