Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 03:55:36 UTC |
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Update Date | 2021-09-26 23:00:17 UTC |
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HMDB ID | HMDB0249415 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide |
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Description | N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review very few articles have been published on N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC1=C(SN=N1)C(=O)NC1=CC=C(C=C1)N1N=C(C=C1C(F)(F)F)C(F)(F)F InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27) |
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Synonyms | Value | Source |
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4-Methyl-4'-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)-1,2,3-thiadiazole-5-carboxanilide | MeSH | BTP2 CPD | MeSH |
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Chemical Formula | C15H9F6N5OS |
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Average Molecular Weight | 421.32 |
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Monoisotopic Molecular Weight | 421.043200082 |
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IUPAC Name | N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide |
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Traditional Name | N-{4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(SN=N1)C(=O)NC1=CC=C(C=C1)N1N=C(C=C1C(F)(F)F)C(F)(F)F |
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InChI Identifier | InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27) |
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InChI Key | XPRZIORDEVHURQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Anilides |
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Direct Parent | Aromatic anilides |
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Alternative Parents | |
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Substituents | - Aromatic anilide
- Phenylpyrazole
- 2-heteroaryl carboxamide
- Azole
- Pyrazole
- Heteroaromatic compound
- Thiadiazole
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Alkyl fluoride
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alkyl halide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide,1TMS,isomer #1 | CC1=C(C(=O)N(C2=CC=C(N3N=C(C(F)(F)F)C=C3C(F)(F)F)C=C2)[Si](C)(C)C)SN=N1 | 2545.1 | Semi standard non polar | 33892256 | N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide,1TMS,isomer #1 | CC1=C(C(=O)N(C2=CC=C(N3N=C(C(F)(F)F)C=C3C(F)(F)F)C=C2)[Si](C)(C)C)SN=N1 | 2537.7 | Standard non polar | 33892256 | N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide,1TMS,isomer #1 | CC1=C(C(=O)N(C2=CC=C(N3N=C(C(F)(F)F)C=C3C(F)(F)F)C=C2)[Si](C)(C)C)SN=N1 | 2752.9 | Standard polar | 33892256 | N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide,1TBDMS,isomer #1 | CC1=C(C(=O)N(C2=CC=C(N3N=C(C(F)(F)F)C=C3C(F)(F)F)C=C2)[Si](C)(C)C(C)(C)C)SN=N1 | 2771.8 | Semi standard non polar | 33892256 | N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide,1TBDMS,isomer #1 | CC1=C(C(=O)N(C2=CC=C(N3N=C(C(F)(F)F)C=C3C(F)(F)F)C=C2)[Si](C)(C)C(C)(C)C)SN=N1 | 2684.6 | Standard non polar | 33892256 | N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide,1TBDMS,isomer #1 | CC1=C(C(=O)N(C2=CC=C(N3N=C(C(F)(F)F)C=C3C(F)(F)F)C=C2)[Si](C)(C)C(C)(C)C)SN=N1 | 2830.1 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9276500000-66e84f99e7c006c5f824 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide 10V, Positive-QTOF | splash10-00di-0000900000-51989b8cd3b5a0d14f3e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide 20V, Positive-QTOF | splash10-00di-0000900000-737b726b1cbd5b00e23b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide 40V, Positive-QTOF | splash10-00di-7029000000-8a1fca7bb4b3ebbe6e40 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide 10V, Negative-QTOF | splash10-00dj-7000900000-f3a7104411eb9d578834 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide 20V, Negative-QTOF | splash10-006t-9002200000-68a6d38bc4ec96f79326 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide 40V, Negative-QTOF | splash10-006t-9000000000-f3bd9a4c68720336644b | 2021-10-12 | Wishart Lab | View Spectrum |
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