About N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide (PubChem CID 53319686) has the molecular formula C28H25N7O3S
and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide |
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| PubChem CID | 53319686 |
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| Molecular Formula | C28H25N7O3S |
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| Molecular Weight | 539.62 g/mol |
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| Exact Mass | 539.17 |
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| IUPAC Name | N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide |
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| SMILES | COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ncc(-c5ccncc5)s4)ccc3C)c2N)cc1 |
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| InChI | InChI=1S/C28H25N7O3S/c1-17-3-6-20(33-27(37)28-31-15-24(39-28)19-9-11-30-12-10-19)13-22(17)26(36)34-23-14-32-35(25(23)29)16-18-4-7-21(38-2)8-5-18/h3-15H,16,29H2,1-2H3,(H,33,37)(H,34,36) |
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| InChIKey | NPKQHQLGXKGLBK-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 137.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.62 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide (CID 53319686) is N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ncc(-c5ccncc5)s4)ccc3C)c2N)cc1.
What is the InChIKey of N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide?
The InChIKey is NPKQHQLGXKGLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-17-3-6-20(33-27(37)28-31-15-24(39-28)19-9-11-30-12-10-19)13-22(17)26(36)34-23-14-32-35(25(23)29)16-18-4-7-21(38-2)8-5-18/h3-15H,16,29H2,1-2H3,(H,33,37)(H,34,36).
What are the key properties of N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide?
N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 53319686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).