About 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol
2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol (PubChem CID 23724102) has the molecular formula C24H25F3N4O3S
and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol.
Molecular Properties
| Compound Name | 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol |
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| PubChem CID | 23724102 |
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| Molecular Formula | C24H25F3N4O3S |
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| Molecular Weight | 506.55 g/mol |
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| Exact Mass | 506.16 |
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| IUPAC Name | 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol |
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| SMILES | COc1ccc(-c2csc(NC(C)c3nc4cc(C(F)(F)F)ccc4n3CCOCCO)n2)cc1 |
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| InChI | InChI=1S/C24H25F3N4O3S/c1-15(28-23-30-20(14-35-23)16-3-6-18(33-2)7-4-16)22-29-19-13-17(24(25,26)27)5-8-21(19)31(22)9-11-34-12-10-32/h3-8,13-15,32H,9-12H2,1-2H3,(H,28,30) |
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| InChIKey | KDMXPDBDMSTSBV-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 81.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.55 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol (CID 23724102) is 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol is COc1ccc(-c2csc(NC(C)c3nc4cc(C(F)(F)F)ccc4n3CCOCCO)n2)cc1.
What is the InChIKey of 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol?
The InChIKey is KDMXPDBDMSTSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-15(28-23-30-20(14-35-23)16-3-6-18(33-2)7-4-16)22-29-19-13-17(24(25,26)27)5-8-21(19)31(22)9-11-34-12-10-32/h3-8,13-15,32H,9-12H2,1-2H3,(H,28,30).
What are the key properties of 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol?
2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol has a molecular weight of 506.55 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 23724102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).