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 22:23:18 UTC |
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Update Date | 2021-09-26 23:17:18 UTC |
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HMDB ID | HMDB0259636 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Axid Ar |
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Description | Nizatidine, also known as acinon or axid, 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. Nizatidine is a drug which is used for the treatment of acid-reflux disorders (gerd), peptic ulcer disease, active benign gastric ulcer, and active duodenal ulcer. In humans, nizatidine is involved in the nizatidine action pathway. Nizatidine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Nizatidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Axid ar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Axid Ar 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 | CNC(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 |
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Synonyms | Value | Source |
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Acinon | ChEBI | Axid | ChEBI | N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamine | ChEBI | Nizatidina | ChEBI | Nizatidinum | ChEBI | 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulphanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine | Generator | N-(2-(((2-((dimethylamino)Methyl)-4-thiazolyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine | MeSH | Nizatidine | MeSH |
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Chemical Formula | C12H21N5O2S2 |
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Average Molecular Weight | 331.45 |
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Monoisotopic Molecular Weight | 331.113667284 |
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IUPAC Name | dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine |
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Traditional Name | dimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine |
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CAS Registry Number | Not Available |
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SMILES | CNC(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 |
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InChI Key | SGXXNSQHWDMGGP-UHFFFAOYSA-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 | |
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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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Axid Ar,1TMS,isomer #1 | CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1 | 2970.0 | Semi standard non polar | 33892256 | Axid Ar,1TMS,isomer #1 | CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1 | 2675.4 | Standard non polar | 33892256 | Axid Ar,1TMS,isomer #1 | CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1 | 3934.4 | Standard polar | 33892256 | Axid Ar,1TMS,isomer #2 | CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C | 2951.1 | Semi standard non polar | 33892256 | Axid Ar,1TMS,isomer #2 | CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C | 2693.6 | Standard non polar | 33892256 | Axid Ar,1TMS,isomer #2 | CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C | 4003.4 | Standard polar | 33892256 | Axid Ar,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 | Axid Ar,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 | Axid Ar,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 | Axid Ar,1TBDMS,isomer #1 | CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1 | 3146.1 | Semi standard non polar | 33892256 | Axid Ar,1TBDMS,isomer #1 | CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1 | 2926.1 | Standard non polar | 33892256 | Axid Ar,1TBDMS,isomer #1 | CN(C)CC1=NC(CSCCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1 | 3938.5 | Standard polar | 33892256 | Axid Ar,1TBDMS,isomer #2 | CNC(=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 | Axid Ar,1TBDMS,isomer #2 | CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C | 2929.8 | Standard non polar | 33892256 | Axid Ar,1TBDMS,isomer #2 | CNC(=C[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C | 3973.6 | Standard polar | 33892256 | Axid Ar,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 | Axid Ar,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 | Axid Ar,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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