About N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine (PubChem CID 18812638) has the molecular formula C28H30N4O3S2
and a molecular weight of 534.71 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine |
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| PubChem CID | 18812638 |
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| Molecular Formula | C28H30N4O3S2 |
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| Molecular Weight | 534.71 g/mol |
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| Exact Mass | 534.18 |
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| IUPAC Name | N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine |
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| SMILES | COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2Cc2cccnc2)cc1 |
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| InChI | InChI=1S/C28H30N4O3S2/c1-21-13-16-31(17-14-21)37(33,34)26-11-5-23(6-12-26)27-20-36-28(30-24-7-9-25(35-2)10-8-24)32(27)19-22-4-3-15-29-18-22/h3-12,15,18,20-21H,13-14,16-17,19H2,1-2H3/b30-28- |
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| InChIKey | PRMYYNZDFDQLKC-HYOGKJQXSA-N |
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| XLogP | 5.32 |
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| TPSA | 76.79 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.71 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine (CID 18812638) is N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2Cc2cccnc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?
The InChIKey is PRMYYNZDFDQLKC-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-21-13-16-31(17-14-21)37(33,34)26-11-5-23(6-12-26)27-20-36-28(30-24-7-9-25(35-2)10-8-24)32(27)19-22-4-3-15-29-18-22/h3-12,15,18,20-21H,13-14,16-17,19H2,1-2H3/b30-28-.
What are the key properties of N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine?
N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine has a molecular weight of 534.71 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18812638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).