About 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide (PubChem CID 142418739) has the molecular formula C24H29N5O2S
and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide.
Molecular Properties
| Compound Name | 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide |
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| PubChem CID | 142418739 |
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| Molecular Formula | C24H29N5O2S |
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| Molecular Weight | 451.60 g/mol |
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| Exact Mass | 451.20 |
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| IUPAC Name | 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide |
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| SMILES | CCc1cnc(N2CCC(c3nc(COc4ccc(/C=[N+](/C)[O-])cc4C)cs3)CC2)nc1 |
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| InChI | InChI=1S/C24H29N5O2S/c1-4-18-12-25-24(26-13-18)29-9-7-20(8-10-29)23-27-21(16-32-23)15-31-22-6-5-19(11-17(22)2)14-28(3)30/h5-6,11-14,16,20H,4,7-10,15H2,1-3H3/b28-14- |
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| InChIKey | KYSQVGGLQXQLNL-MUXKCCDJSA-N |
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| XLogP | 4.33 |
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| TPSA | 77.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 451.60 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide?
The IUPAC name of 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide (CID 142418739) is 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide.
What is the SMILES notation for 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide?
The canonical SMILES for 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide is CCc1cnc(N2CCC(c3nc(COc4ccc(/C=[N+](/C)[O-])cc4C)cs3)CC2)nc1.
What is the InChIKey of 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide?
The InChIKey is KYSQVGGLQXQLNL-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-4-18-12-25-24(26-13-18)29-9-7-20(8-10-29)23-27-21(16-32-23)15-31-22-6-5-19(11-17(22)2)14-28(3)30/h5-6,11-14,16,20H,4,7-10,15H2,1-3H3/b28-14-.
What are the key properties of 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide?
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide has a molecular weight of 451.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide is sourced from PubChem (CID 142418739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).