| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 01:54:28 UTC |
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| Updated at | 2022-09-02 01:54:28 UTC |
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| NP-MRD ID | NP0146494 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-(2-{2-[2-(2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl}-4-methyl-5h-1,3-thiazol-4-yl)-n,5-dimethyl-1,3-oxazole-4-carboximidic acid |
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| Description | N,5-dimethyl-2-[4-methyl-2-(4-methyl-2-{2-[4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl}-4,5-dihydro-1,3-thiazol-4-yl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboximidic acid belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. N,5-dimethyl-2-[4-methyl-2-(4-methyl-2-{2-[4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl}-4,5-dihydro-1,3-thiazol-4-yl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboximidic acid is a moderately basic compound (based on its pKa). |
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| Structure | CNC(=O)C1=C(C)OC(=N1)C1(C)CSC(=N1)C1(C)CSC(=N1)C1CSC(=N1)C1(C)CSC(=N1)C(C)C InChI=1S/C24H32N6O2S4/c1-12(2)17-28-23(5,10-34-17)20-26-14(8-33-20)18-29-24(6,11-35-18)21-30-22(4,9-36-21)19-27-15(13(3)32-19)16(31)25-7/h12,14H,8-11H2,1-7H3,(H,25,31) |
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| Synonyms | | Value | Source |
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| N,5-Dimethyl-2-[4-methyl-2-(4-methyl-2-{2-[4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl}-4,5-dihydro-1,3-thiazol-4-yl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboximidate | Generator |
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| Chemical Formula | C24H32N6O2S4 |
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| Average Mass | 564.8000 Da |
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| Monoisotopic Mass | 564.14696 Da |
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| IUPAC Name | N,5-dimethyl-2-[4-methyl-2-(4-methyl-2-{2-[4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl}-4,5-dihydro-1,3-thiazol-4-yl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxamide |
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| Traditional Name | 2-(2-{2-[2-(2-isopropyl-4-methyl-5H-1,3-thiazol-4-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazol-4-yl}-4-methyl-5H-1,3-thiazol-4-yl)-N,5-dimethyl-1,3-oxazole-4-carboxamide |
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| CAS Registry Number | Not Available |
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| SMILES | CNC(=O)C1=C(C)OC(=N1)C1(C)CSC(=N1)C1(C)CSC(=N1)C1CSC(=N1)C1(C)CSC(=N1)C(C)C |
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| InChI Identifier | InChI=1S/C24H32N6O2S4/c1-12(2)17-28-23(5,10-34-17)20-26-14(8-33-20)18-29-24(6,11-35-18)21-30-22(4,9-36-21)19-27-15(13(3)32-19)16(31)25-7/h12,14H,8-11H2,1-7H3,(H,25,31) |
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| InChI Key | DQTRTKWROSDCPR-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Oxazoles |
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| Direct Parent | 2,4,5-trisubstituted oxazoles |
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| Alternative Parents | |
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| Substituents | - 2-heteroaryl carboxamide
- 2,4,5-trisubstituted 1,3-oxazole
- Imidothiolactone
- Meta-thiazoline
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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