About N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide
N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide (PubChem CID 4650380) has the molecular formula C29H29N5O5S
and a molecular weight of 559.65 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide.
Molecular Properties
| Compound Name | N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide |
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| PubChem CID | 4650380 |
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| Molecular Formula | C29H29N5O5S |
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| Molecular Weight | 559.65 g/mol |
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| Exact Mass | 559.19 |
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| IUPAC Name | N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide |
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| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)C(c1csnn1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C29H29N5O5S/c35-24(15-34-27(37)21-5-1-2-6-22(21)28(34)38)33(14-20-4-3-7-39-20)25(23-16-40-32-31-23)26(36)30-29-11-17-8-18(12-29)10-19(9-17)13-29/h1-7,16-19,25H,8-15H2,(H,30,36) |
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| InChIKey | YGBGMOSBVWPDIE-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 125.71 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.65 |
| LogP ≤ 5 | 3.58 |
| 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]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide (CID 4650380) is N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide is O=C(NC12CC3CC(CC(C3)C1)C2)C(c1csnn1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The InChIKey is YGBGMOSBVWPDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c35-24(15-34-27(37)21-5-1-2-6-22(21)28(34)38)33(14-20-4-3-7-39-20)25(23-16-40-32-31-23)26(36)30-29-11-17-8-18(12-29)10-19(9-17)13-29/h1-7,16-19,25H,8-15H2,(H,30,36).
What are the key properties of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide has a molecular weight of 559.65 g/mol, XLogP of 3.58, 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]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide is sourced from PubChem (CID 4650380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).