About N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide
N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 86763130) has the molecular formula C27H24N6O3S
and a molecular weight of 512.60 g/mol. Its IUPAC name is N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide |
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| PubChem CID | 86763130 |
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| Molecular Formula | C27H24N6O3S |
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| Molecular Weight | 512.60 g/mol |
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| Exact Mass | 512.16 |
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| IUPAC Name | N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide |
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| SMILES | Cc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(C)c4)cc23)cccc1N(C(=O)c1nccs1)C1COC1 |
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| InChI | InChI=1S/C27H24N6O3S/c1-15-18(4-3-5-23(15)33(17-13-36-14-17)27(35)26-29-8-9-37-26)19-6-7-20(25(28)34)24-21(19)10-22(31-24)16-11-30-32(2)12-16/h3-12,17,31H,13-14H2,1-2H3,(H2,28,34) |
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| InChIKey | PVBJRTPKAMWUTD-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 119.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.60 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide (CID 86763130) is N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide is Cc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(C)c4)cc23)cccc1N(C(=O)c1nccs1)C1COC1.
What is the InChIKey of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is PVBJRTPKAMWUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S/c1-15-18(4-3-5-23(15)33(17-13-36-14-17)27(35)26-29-8-9-37-26)19-6-7-20(25(28)34)24-21(19)10-22(31-24)16-11-30-32(2)12-16/h3-12,17,31H,13-14H2,1-2H3,(H2,28,34).
What are the key properties of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide?
N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 86763130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).