About 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole
5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole (PubChem CID 72721851) has the molecular formula C26H35FN6O3S2
and a molecular weight of 562.74 g/mol. Its IUPAC name is 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole.
Molecular Properties
| Compound Name | 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole |
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| PubChem CID | 72721851 |
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| Molecular Formula | C26H35FN6O3S2 |
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| Molecular Weight | 562.74 g/mol |
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| Exact Mass | 562.22 |
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| IUPAC Name | 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole |
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| SMILES | COC(c1cncn1[C@H](C)c1ccc(F)cc1)C1CCN(S(=O)(=O)c2cnc(N3CCN(C)CC3)s2)CC1 |
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| InChI | InChI=1S/C26H35FN6O3S2/c1-19(20-4-6-22(27)7-5-20)33-18-28-16-23(33)25(36-3)21-8-10-32(11-9-21)38(34,35)24-17-29-26(37-24)31-14-12-30(2)13-15-31/h4-7,16-19,21,25H,8-15H2,1-3H3/t19-,25?/m1/s1 |
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| InChIKey | PMYGQYQECRTCGM-OEPVSBQMSA-N |
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| XLogP | 3.63 |
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| TPSA | 83.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.74 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole (CID 72721851) is 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole is COC(c1cncn1[C@H](C)c1ccc(F)cc1)C1CCN(S(=O)(=O)c2cnc(N3CCN(C)CC3)s2)CC1.
What is the InChIKey of 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is PMYGQYQECRTCGM-OEPVSBQMSA-N. The full InChI is InChI=1S/C26H35FN6O3S2/c1-19(20-4-6-22(27)7-5-20)33-18-28-16-23(33)25(36-3)21-8-10-32(11-9-21)38(34,35)24-17-29-26(37-24)31-14-12-30(2)13-15-31/h4-7,16-19,21,25H,8-15H2,1-3H3/t19-,25?/m1/s1.
What are the key properties of 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 562.74 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-methoxymethyl]piperidin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 72721851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).