About N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide
N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide (PubChem CID 3288439) has the molecular formula C30H30N6O4S
and a molecular weight of 570.68 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide.
Molecular Properties
| Compound Name | N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide |
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| PubChem CID | 3288439 |
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| Molecular Formula | C30H30N6O4S |
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| Molecular Weight | 570.68 g/mol |
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| Exact Mass | 570.20 |
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| IUPAC Name | N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide |
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| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)C(c1csnn1)N(Cc1cccnc1)C(=O)CN1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C30H30N6O4S/c37-25(16-36-28(39)22-5-1-2-6-23(22)29(36)40)35(15-18-4-3-7-31-14-18)26(24-17-41-34-33-24)27(38)32-30-11-19-8-20(12-30)10-21(9-19)13-30/h1-7,14,17,19-21,26H,8-13,15-16H2,(H,32,38) |
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| InChIKey | IOVGRSSECRUCMD-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 125.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.68 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide (CID 3288439) is N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide is O=C(NC12CC3CC(CC(C3)C1)C2)C(c1csnn1)N(Cc1cccnc1)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The InChIKey is IOVGRSSECRUCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c37-25(16-36-28(39)22-5-1-2-6-23(22)29(36)40)35(15-18-4-3-7-31-14-18)26(24-17-41-34-33-24)27(38)32-30-11-19-8-20(12-30)10-21(9-19)13-30/h1-7,14,17,19-21,26H,8-13,15-16H2,(H,32,38).
What are the key properties of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide has a molecular weight of 570.68 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide is sourced from PubChem (CID 3288439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).