About N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide
N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide (PubChem CID 118316826) has the molecular formula C26H27N5O4S
and a molecular weight of 505.60 g/mol. Its IUPAC name is N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide.
Molecular Properties
| Compound Name | N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide |
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| PubChem CID | 118316826 |
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| Molecular Formula | C26H27N5O4S |
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| Molecular Weight | 505.60 g/mol |
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| Exact Mass | 505.18 |
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| IUPAC Name | N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide |
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| SMILES | CC(=O)N(C(=O)c1ccccc1)N1C(=O)C(C#N)=C(C)/C(=C/c2sc(N(C)C)nc2C(C)(C)C)C1=O |
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| InChI | InChI=1S/C26H27N5O4S/c1-15-18(13-20-21(26(3,4)5)28-25(36-20)29(6)7)23(34)31(24(35)19(15)14-27)30(16(2)32)22(33)17-11-9-8-10-12-17/h8-13H,1-7H3/b18-13- |
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| InChIKey | RMJWFVAZWGNMAZ-AQTBWJFISA-N |
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| XLogP | 3.70 |
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| TPSA | 114.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.60 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide?
The IUPAC name of N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide (CID 118316826) is N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide.
What is the SMILES notation for N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide?
The canonical SMILES for N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide is CC(=O)N(C(=O)c1ccccc1)N1C(=O)C(C#N)=C(C)/C(=C/c2sc(N(C)C)nc2C(C)(C)C)C1=O.
What is the InChIKey of N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide?
The InChIKey is RMJWFVAZWGNMAZ-AQTBWJFISA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-15-18(13-20-21(26(3,4)5)28-25(36-20)29(6)7)23(34)31(24(35)19(15)14-27)30(16(2)32)22(33)17-11-9-8-10-12-17/h8-13H,1-7H3/b18-13-.
What are the key properties of N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide?
N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide has a molecular weight of 505.60 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide is sourced from PubChem (CID 118316826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).