About N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 71112825) has the molecular formula C26H28N4O4S2
and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide |
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| PubChem CID | 71112825 |
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| Molecular Formula | C26H28N4O4S2 |
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| Molecular Weight | 524.67 g/mol |
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| Exact Mass | 524.16 |
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| IUPAC Name | N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide |
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| SMILES | CC(=O)N(C)C1CCN(CCCN(C(=O)c2cccs2)c2nc(C3Oc4ccccc4C3=O)cs2)C1 |
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| InChI | InChI=1S/C26H28N4O4S2/c1-17(31)28(2)18-10-13-29(15-18)11-6-12-30(25(33)22-9-5-14-35-22)26-27-20(16-36-26)24-23(32)19-7-3-4-8-21(19)34-24/h3-5,7-9,14,16,18,24H,6,10-13,15H2,1-2H3 |
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| InChIKey | XVIKTCGBJKJRHF-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 83.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.67 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 71112825) is N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is CC(=O)N(C)C1CCN(CCCN(C(=O)c2cccs2)c2nc(C3Oc4ccccc4C3=O)cs2)C1.
What is the InChIKey of N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is XVIKTCGBJKJRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c1-17(31)28(2)18-10-13-29(15-18)11-6-12-30(25(33)22-9-5-14-35-22)26-27-20(16-36-26)24-23(32)19-7-3-4-8-21(19)34-24/h3-5,7-9,14,16,18,24H,6,10-13,15H2,1-2H3.
What are the key properties of N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]propyl]-N-[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71112825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).