About 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (PubChem CID 24825374) has the molecular formula C28H33N5O3S2
and a molecular weight of 551.74 g/mol. Its IUPAC name is 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.
Molecular Properties
| Compound Name | 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole |
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| PubChem CID | 24825374 |
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| Molecular Formula | C28H33N5O3S2 |
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| Molecular Weight | 551.74 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole |
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| SMILES | COc1ccc(-c2nc(-c3cccs3)[nH]c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1 |
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| InChI | InChI=1S/C28H33N5O3S2/c1-32(23-15-17-33(20-23)19-21-7-4-3-5-8-21)38(34,35)29-16-14-25-27(22-10-12-24(36-2)13-11-22)31-28(30-25)26-9-6-18-37-26/h3-13,18,23,29H,14-17,19-20H2,1-2H3,(H,30,31)/t23-/m1/s1 |
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| InChIKey | BMFCBMKPLCOORV-HSZRJFAPSA-N |
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| XLogP | 4.40 |
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| TPSA | 90.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 551.74 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The IUPAC name of 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (CID 24825374) is 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.
What is the SMILES notation for 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The canonical SMILES for 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is COc1ccc(-c2nc(-c3cccs3)[nH]c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The InChIKey is BMFCBMKPLCOORV-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33N5O3S2/c1-32(23-15-17-33(20-23)19-21-7-4-3-5-8-21)38(34,35)29-16-14-25-27(22-10-12-24(36-2)13-11-22)31-28(30-25)26-9-6-18-37-26/h3-13,18,23,29H,14-17,19-20H2,1-2H3,(H,30,31)/t23-/m1/s1.
What are the key properties of 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole has a molecular weight of 551.74 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is sourced from PubChem (CID 24825374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).