Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:50 UTC |
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Update Date | 2022-03-07 02:51:43 UTC |
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HMDB ID | HMDB0014723 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Nizatidine |
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Description | Nizatidine is only found in individuals that have used or taken this drug. It is a histamine H2 receptor antagonist with low toxicity that inhibits gastric acid secretion. The drug is used for the treatment of duodenal ulcers. [PubChem]Nizatidine competes with histamine for binding at the H2-receptors on the gastric basolateral membrane of parietal cells. Competitive inhibition results in reduction of basal and nocturnal gastric acid secretions. The drug also decreases the gastric acid response to stimuli such as food, caffeine, insulin, betazole, or pentagastrin. |
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Structure | CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ |
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Synonyms | Value | Source |
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Acinon | Kegg | Axid | Kegg | N-(2-(((2-((Dimethylamino)methyl)-4-thiazolyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine | HMDB |
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Chemical Formula | C12H21N5O2S2 |
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Average Molecular Weight | 331.457 |
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Monoisotopic Molecular Weight | 331.113666321 |
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IUPAC Name | dimethyl[(4-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine |
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Traditional Name | nizatidine |
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CAS Registry Number | 76963-41-2 |
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SMILES | CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O |
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InChI Identifier | InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ |
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InChI Key | SGXXNSQHWDMGGP-IZZDOVSWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. |
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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 | Thiazoles |
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Direct Parent | 2,4-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 2,4-disubstituted 1,3-thiazole
- Aralkylamine
- Heteroaromatic compound
- Tertiary aliphatic amine
- C-nitro compound
- Tertiary amine
- Organic nitro compound
- Azacycle
- Secondary amine
- Dialkylthioether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Sulfenyl compound
- Secondary aliphatic amine
- Thioether
- Organic nitrogen compound
- Organic zwitterion
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Amine
- 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 | |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 203 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.039 g/L | Not Available | LogP | 1.1 | Not Available |
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Experimental Chromatographic Properties | Experimental Collision Cross SectionsAdduct Type | Data Source | CCS Value (Å2) | Reference |
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[M+H]+ | CBM | 168.4 | 30932474 |
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Predicted Molecular Properties | | Show more...
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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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Nizatidine,1TMS,isomer #1 | CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1 | 2970.0 | Semi standard non polar | 33892256 | Nizatidine,1TMS,isomer #1 | CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1 | 2675.4 | Standard non polar | 33892256 | Nizatidine,1TMS,isomer #1 | CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1 | 3934.4 | Standard polar | 33892256 | Nizatidine,1TMS,isomer #2 | CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C | 2951.1 | Semi standard non polar | 33892256 | Nizatidine,1TMS,isomer #2 | CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C | 2693.6 | Standard non polar | 33892256 | Nizatidine,1TMS,isomer #2 | CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C | 4003.4 | Standard polar | 33892256 | Nizatidine,2TMS,isomer #1 | CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1 | 2904.3 | Semi standard non polar | 33892256 | Nizatidine,2TMS,isomer #1 | CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1 | 2848.2 | Standard non polar | 33892256 | Nizatidine,2TMS,isomer #1 | CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1 | 3476.4 | Standard polar | 33892256 | Nizatidine,1TBDMS,isomer #1 | CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1 | 3146.1 | Semi standard non polar | 33892256 | Nizatidine,1TBDMS,isomer #1 | CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1 | 2926.1 | Standard non polar | 33892256 | Nizatidine,1TBDMS,isomer #1 | CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1 | 3938.5 | Standard polar | 33892256 | Nizatidine,1TBDMS,isomer #2 | CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C | 3141.7 | Semi standard non polar | 33892256 | Nizatidine,1TBDMS,isomer #2 | CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C | 2929.8 | Standard non polar | 33892256 | Nizatidine,1TBDMS,isomer #2 | CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C | 3973.6 | Standard polar | 33892256 | Nizatidine,2TBDMS,isomer #1 | CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1 | 3299.8 | Semi standard non polar | 33892256 | Nizatidine,2TBDMS,isomer #1 | CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1 | 3216.9 | Standard non polar | 33892256 | Nizatidine,2TBDMS,isomer #1 | CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1 | 3536.3 | Standard polar | 33892256 |
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Spectra |
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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 - Nizatidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-2910000000-18ba48a4b120dcbf820a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nizatidine 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine , positive-QTOF | splash10-001i-0349000000-2a6088cb0e1eb80f3f6c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine 35V, Positive-QTOF | splash10-053r-2962000000-af0953b53762d684a7f9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine 40V, Negative-QTOF | splash10-0006-3900000000-194e7cece27e534ee61b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine 10V, Positive-QTOF | splash10-001i-1259000000-fe59bd6bf47122b6de6f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine 40V, Positive-QTOF | splash10-0a4i-9400000000-38b4f191ddd33fdb149f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine 20V, Positive-QTOF | splash10-0a4i-7940000000-5e405e100f346c41156c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine 35V, Negative-QTOF | splash10-000f-0900000000-b4517e52ff4ebfbbc12c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine 20V, Negative-QTOF | splash10-000l-0900000000-fbe98f72fa4e7270b72c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nizatidine 10V, Negative-QTOF | splash10-000l-0901000000-57d963e7abc0488ae295 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nizatidine 10V, Positive-QTOF | splash10-0a4i-9503000000-d9c4ae72a0bbee243078 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nizatidine 20V, Positive-QTOF | splash10-0a4i-7910000000-ded6129af58d4061283e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nizatidine 40V, Positive-QTOF | splash10-0a4i-9300000000-dda35ba52715412d6edc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nizatidine 10V, Negative-QTOF | splash10-0159-1913000000-011577e2edf7864fa505 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nizatidine 20V, Negative-QTOF | splash10-004i-1900000000-234387ab1482c0848d2e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nizatidine 40V, Negative-QTOF | splash10-0kfx-8900000000-742126cc2ddd91b34cd3 | 2017-09-01 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB00585 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB00585 | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 2298266 |
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KEGG Compound ID | C07270 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Nizatidine |
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METLIN ID | Not Available |
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PubChem Compound | 3033637 |
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PDB ID | Not Available |
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ChEBI ID | 127604 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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