About N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 154668155) has the molecular formula C25H25N5O4S2
and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide |
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| PubChem CID | 154668155 |
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| Molecular Formula | C25H25N5O4S2 |
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| Molecular Weight | 523.64 g/mol |
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| Exact Mass | 523.13 |
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| IUPAC Name | N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide |
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| SMILES | CC(C)C(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1 |
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| InChI | InChI=1S/C25H25N5O4S2/c1-16(2)22(28-23(31)20-9-12-30(14-20)36(3,33)34)24(32)29-25-27-21(15-35-25)19-6-4-5-18(13-19)17-7-10-26-11-8-17/h4-16,22H,1-3H3,(H,28,31)(H,27,29,32) |
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| InChIKey | DJZKSIILTDSLKK-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 123.05 Ų |
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| H-Bond Donors | 2 |
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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 | 523.64 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 154668155) is N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is CC(C)C(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.
What is the InChIKey of N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The InChIKey is DJZKSIILTDSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-16(2)22(28-23(31)20-9-12-30(14-20)36(3,33)34)24(32)29-25-27-21(15-35-25)19-6-4-5-18(13-19)17-7-10-26-11-8-17/h4-16,22H,1-3H3,(H,28,31)(H,27,29,32).
What are the key properties of N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 154668155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).