About (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide
(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide (PubChem CID 53248014) has the molecular formula C29H34N4O2
and a molecular weight of 470.62 g/mol. Its IUPAC name is (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide.
Molecular Properties
| Compound Name | (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide |
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| PubChem CID | 53248014 |
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| Molecular Formula | C29H34N4O2 |
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| Molecular Weight | 470.62 g/mol |
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| Exact Mass | 470.27 |
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| IUPAC Name | (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide |
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| SMILES | [H]/N=C(\N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1 |
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| InChI | InChI=1S/C29H34N4O2/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31)/t26-/m0/s1 |
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| InChIKey | NVUDSIMEAKSLGA-SANMLTNESA-N |
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| XLogP | 6.06 |
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| TPSA | 96.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 470.62 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide (CID 53248014) is (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide is [H]/N=C(\N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1.
What is the InChIKey of (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide?
The InChIKey is NVUDSIMEAKSLGA-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N4O2/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31)/t26-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide?
(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide has a molecular weight of 470.62 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 53248014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).