About 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 58494161) has the molecular formula C29H33N3O2S
and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid |
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| PubChem CID | 58494161 |
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| Molecular Formula | C29H33N3O2S |
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| Molecular Weight | 487.67 g/mol |
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| Exact Mass | 487.23 |
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| IUPAC Name | 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid |
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| SMILES | [C-]#[N+]c1cc(-c2ncc(-c3cccc(CN4CCC(C(=O)O)CC4)c3CC)s2)ccc1CC(C)C |
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| InChI | InChI=1S/C29H33N3O2S/c1-5-24-23(18-32-13-11-20(12-14-32)29(33)34)7-6-8-25(24)27-17-31-28(35-27)22-10-9-21(15-19(2)3)26(16-22)30-4/h6-10,16-17,19-20H,5,11-15,18H2,1-3H3,(H,33,34) |
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| InChIKey | YXYGORHVWWABDG-UHFFFAOYSA-N |
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| XLogP | 7.09 |
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| TPSA | 57.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.67 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 58494161) is 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid is [C-]#[N+]c1cc(-c2ncc(-c3cccc(CN4CCC(C(=O)O)CC4)c3CC)s2)ccc1CC(C)C.
What is the InChIKey of 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is YXYGORHVWWABDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-5-24-23(18-32-13-11-20(12-14-32)29(33)34)7-6-8-25(24)27-17-31-28(35-27)22-10-9-21(15-19(2)3)26(16-22)30-4/h6-10,16-17,19-20H,5,11-15,18H2,1-3H3,(H,33,34).
What are the key properties of 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 487.67 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethyl-3-[2-[3-isocyano-4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58494161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).