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 19:38:52 UTC |
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Update Date | 2021-09-26 23:15:04 UTC |
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HMDB ID | HMDB0258285 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sibenadet |
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Description | 7-[2-({2-[3-(2-phenylethoxy)propanesulfonyl]ethyl}amino)ethyl]-1,3-benzothiazole-2,4-diol 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 7-[2-({2-[3-(2-phenylethoxy)propanesulfonyl]ethyl}amino)ethyl]-1,3-benzothiazole-2,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sibenadet is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sibenadet 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 | OC1=C2NC(=O)SC2=C(CCNCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C=C1 InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26) |
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Synonyms | Value | Source |
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7-[2-({2-[3-(2-phenylethoxy)propanesulphonyl]ethyl}amino)ethyl]-1,3-benzothiazole-2,4-diol | Generator | AR C68397aa | MeSH | AR-C68397aa | MeSH | Viozan | MeSH | Sibenadet hydrochloride | MeSH |
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Chemical Formula | C22H28N2O5S2 |
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Average Molecular Weight | 464.6 |
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Monoisotopic Molecular Weight | 464.143964358 |
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IUPAC Name | 4-hydroxy-7-[2-({2-[3-(2-phenylethoxy)propanesulfonyl]ethyl}amino)ethyl]-2,3-dihydro-1,3-benzothiazol-2-one |
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Traditional Name | sibenadet |
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CAS Registry Number | Not Available |
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SMILES | OC1=C2NC(=O)SC2=C(CCNCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26) |
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InChI Key | DBCKRBGYGMVSTI-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
- Phenethylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Sulfone
- Sulfonyl
- Thiazole
- Heteroaromatic compound
- Secondary amine
- Ether
- Secondary aliphatic amine
- Dialkyl ether
- Azacycle
- Amine
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Sibenadet,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C)C2=C1[NH]C(=O)S2 | 3885.0 | Semi standard non polar | 33892256 | Sibenadet,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C)C2=C1[NH]C(=O)S2 | 4012.4 | Standard non polar | 33892256 | Sibenadet,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C)C2=C1[NH]C(=O)S2 | 4992.8 | Standard polar | 33892256 | Sibenadet,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCNCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C2=C1N([Si](C)(C)C)C(=O)S2 | 3889.8 | Semi standard non polar | 33892256 | Sibenadet,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCNCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C2=C1N([Si](C)(C)C)C(=O)S2 | 3860.1 | Standard non polar | 33892256 | Sibenadet,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCNCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C2=C1N([Si](C)(C)C)C(=O)S2 | 5002.8 | Standard polar | 33892256 | Sibenadet,2TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=C(O)C2=C1SC(=O)N2[Si](C)(C)C)CCS(=O)(=O)CCCOCCC1=CC=CC=C1 | 3954.3 | Semi standard non polar | 33892256 | Sibenadet,2TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=C(O)C2=C1SC(=O)N2[Si](C)(C)C)CCS(=O)(=O)CCCOCCC1=CC=CC=C1 | 4015.1 | Standard non polar | 33892256 | Sibenadet,2TMS,isomer #3 | C[Si](C)(C)N(CCC1=CC=C(O)C2=C1SC(=O)N2[Si](C)(C)C)CCS(=O)(=O)CCCOCCC1=CC=CC=C1 | 5114.3 | Standard polar | 33892256 | Sibenadet,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C)C2=C1N([Si](C)(C)C)C(=O)S2 | 3921.0 | Semi standard non polar | 33892256 | Sibenadet,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C)C2=C1N([Si](C)(C)C)C(=O)S2 | 4055.0 | Standard non polar | 33892256 | Sibenadet,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C)C2=C1N([Si](C)(C)C)C(=O)S2 | 4694.7 | Standard polar | 33892256 | Sibenadet,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C2=C1[NH]C(=O)S2 | 4307.4 | Semi standard non polar | 33892256 | Sibenadet,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C2=C1[NH]C(=O)S2 | 4478.0 | Standard non polar | 33892256 | Sibenadet,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C2=C1[NH]C(=O)S2 | 5005.7 | Standard polar | 33892256 | Sibenadet,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCNCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)S2 | 4288.2 | Semi standard non polar | 33892256 | Sibenadet,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCNCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)S2 | 4369.6 | Standard non polar | 33892256 | Sibenadet,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCNCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)S2 | 4974.9 | Standard polar | 33892256 | Sibenadet,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C2=C1SC(=O)N2[Si](C)(C)C(C)(C)C)CCS(=O)(=O)CCCOCCC1=CC=CC=C1 | 4367.1 | Semi standard non polar | 33892256 | Sibenadet,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C2=C1SC(=O)N2[Si](C)(C)C(C)(C)C)CCS(=O)(=O)CCCOCCC1=CC=CC=C1 | 4503.1 | Standard non polar | 33892256 | Sibenadet,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O)C2=C1SC(=O)N2[Si](C)(C)C(C)(C)C)CCS(=O)(=O)CCCOCCC1=CC=CC=C1 | 5054.8 | Standard polar | 33892256 | Sibenadet,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)S2 | 4527.1 | Semi standard non polar | 33892256 | Sibenadet,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)S2 | 4762.4 | Standard non polar | 33892256 | Sibenadet,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCS(=O)(=O)CCCOCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C(=O)S2 | 4721.5 | Standard polar | 33892256 |
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