About 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366488) has the molecular formula C27H28F3N7O3S
and a molecular weight of 587.63 g/mol. Its IUPAC name is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 58366488 |
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| Molecular Formula | C27H28F3N7O3S |
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| Molecular Weight | 587.63 g/mol |
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| Exact Mass | 587.19 |
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| IUPAC Name | 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide |
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| SMILES | CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(OCCN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1 |
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| InChI | InChI=1S/C27H28F3N7O3S/c1-17-3-4-18(11-23(17)37-16-22(34-35-37)24-15-32-26(31-2)41-24)25(38)33-20-12-19(27(28,29)30)13-21(14-20)40-10-7-36-5-8-39-9-6-36/h3-4,11-16H,5-10H2,1-2H3,(H,31,32)(H,33,38) |
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| InChIKey | ZNZNGAOTPYFXQO-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 106.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 587.63 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 58366488) is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(OCCN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZNZNGAOTPYFXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3S/c1-17-3-4-18(11-23(17)37-16-22(34-35-37)24-15-32-26(31-2)41-24)25(38)33-20-12-19(27(28,29)30)13-21(14-20)40-10-7-36-5-8-39-9-6-36/h3-4,11-16H,5-10H2,1-2H3,(H,31,32)(H,33,38).
What are the key properties of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 587.63 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).