About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid (PubChem CID 53330343) has the molecular formula C25H37N3O3S
and a molecular weight of 459.66 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid |
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| PubChem CID | 53330343 |
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| Molecular Formula | C25H37N3O3S |
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| Molecular Weight | 459.66 g/mol |
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| Exact Mass | 459.26 |
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| IUPAC Name | 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid |
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| SMILES | CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C2CCNCC2)CC1 |
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| InChI | InChI=1S/C25H37N3O3S/c1-17-6-8-18(9-7-17)23(29)28(27(5)19-11-14-26-15-12-19)21-16-20(10-13-25(2,3)4)32-22(21)24(30)31/h16-19,26H,6-9,11-12,14-15H2,1-5H3,(H,30,31) |
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| InChIKey | GGVFTMZBZDMNKY-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 72.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 459.66 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid (CID 53330343) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C2CCNCC2)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The InChIKey is GGVFTMZBZDMNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-17-6-8-18(9-7-17)23(29)28(27(5)19-11-14-26-15-12-19)21-16-20(10-13-25(2,3)4)32-22(21)24(30)31/h16-19,26H,6-9,11-12,14-15H2,1-5H3,(H,30,31).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid has a molecular weight of 459.66 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(piperidin-4-yl)amino]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53330343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).