Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-06 23:37:17 UTC |
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Update Date | 2021-09-26 22:50:20 UTC |
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HMDB ID | HMDB0242666 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol |
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Description | 1-{4-[(1,3-benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 1-{4-[(1,3-benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 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 | CN(C1CCN(CC(O)COC2=CC(F)=C(F)C=C2)CC1)C1=NC2=CC=CC=C2S1 InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H25F2N3O2S |
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Average Molecular Weight | 433.52 |
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Monoisotopic Molecular Weight | 433.163554557 |
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IUPAC Name | 1-{4-[(1,3-benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol |
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Traditional Name | 1-{4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol |
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CAS Registry Number | Not Available |
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SMILES | CN(C1CCN(CC(O)COC2=CC(F)=C(F)C=C2)CC1)C1=NC2=CC=CC=C2S1 |
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InChI Identifier | InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3 |
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InChI Key | OZFSWVOEXHGDES-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazoles |
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Sub Class | Not Available |
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Direct Parent | Benzothiazoles |
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Alternative Parents | |
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Substituents | - 1,3-benzothiazole
- Phenoxy compound
- Phenol ether
- Dialkylarylamine
- Alkyl aryl ether
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Piperidine
- Benzenoid
- 1,3-thiazol-2-amine
- Thiazole
- Heteroaromatic compound
- Azole
- 1,2-aminoalcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Azacycle
- Ether
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Alcohol
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TMS,isomer #1 | CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C)CC1 | 3373.7 | Semi standard non polar | 33892256 | (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TMS,isomer #1 | CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C)CC1 | 2976.6 | Standard non polar | 33892256 | (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TMS,isomer #1 | CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C)CC1 | 4294.1 | Standard polar | 33892256 | (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TBDMS,isomer #1 | CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C(C)(C)C)CC1 | 3583.2 | Semi standard non polar | 33892256 | (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TBDMS,isomer #1 | CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C(C)(C)C)CC1 | 3171.0 | Standard non polar | 33892256 | (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TBDMS,isomer #1 | CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C(C)(C)C)CC1 | 4333.4 | 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 - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03ec-0690100000-26f512f8a9a4fba32cd0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 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 - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 10V, Positive-QTOF | splash10-001i-0012900000-447bbf072026488513aa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 20V, Positive-QTOF | splash10-00lr-0324900000-b7dfda9acb7c81c3cc6e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 40V, Positive-QTOF | splash10-016r-0931000000-49816d6de47037a43b17 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 10V, Negative-QTOF | splash10-0f89-0016900000-64ffef975e93f9354640 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 20V, Negative-QTOF | splash10-004i-1902100000-c9ac0ea8142af6453f10 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 40V, Negative-QTOF | splash10-0fc0-2900000000-295df8d0de21ab4733b2 | 2021-10-12 | Wishart Lab | View Spectrum |
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