About N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide
N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide (PubChem CID 44623633) has the molecular formula C33H36N6O2S
and a molecular weight of 580.76 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide.
Molecular Properties
| Compound Name | N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide |
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| PubChem CID | 44623633 |
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| Molecular Formula | C33H36N6O2S |
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| Molecular Weight | 580.76 g/mol |
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| Exact Mass | 580.26 |
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| IUPAC Name | N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide |
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| SMILES | Nc1ccccc1NC(=O)c1ccc(C2(c3nc(-c4ccc(N5CCN(C6CC6)CC5)nc4)cs3)CCOCC2)cc1 |
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| InChI | InChI=1S/C33H36N6O2S/c34-27-3-1-2-4-28(27)36-31(40)23-5-8-25(9-6-23)33(13-19-41-20-14-33)32-37-29(22-42-32)24-7-12-30(35-21-24)39-17-15-38(16-18-39)26-10-11-26/h1-9,12,21-22,26H,10-11,13-20,34H2,(H,36,40) |
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| InChIKey | LYLNQBVHVMJYQH-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 96.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.76 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide (CID 44623633) is N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide is Nc1ccccc1NC(=O)c1ccc(C2(c3nc(-c4ccc(N5CCN(C6CC6)CC5)nc4)cs3)CCOCC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The InChIKey is LYLNQBVHVMJYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2S/c34-27-3-1-2-4-28(27)36-31(40)23-5-8-25(9-6-23)33(13-19-41-20-14-33)32-37-29(22-42-32)24-7-12-30(35-21-24)39-17-15-38(16-18-39)26-10-11-26/h1-9,12,21-22,26H,10-11,13-20,34H2,(H,36,40).
What are the key properties of N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide has a molecular weight of 580.76 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[4-[4-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzamide is sourced from PubChem (CID 44623633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).