![N-[3-({2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetyl}amino)phenyl]-1-adamantanecarboxamide](/api/spectrum/3lzuBQLZYvi/structure.png?h=300&w=458 "N-[3-({2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetyl}amino)phenyl]-1-adamantanecarboxamide")
| SpectraBase Compound ID | AaBhPb9s6oY |
|---|---|
| InChI | InChI=1S/C21H26N6O2S/c1-27-20(24-25-26-27)30-12-18(28)22-16-3-2-4-17(8-16)23-19(29)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,22,28)(H,23,29)/t13-,14+,15-,21- |
| InChIKey | KYOHUERLXPIHPQ-FZUGUKJMSA-N |
| Mol Weight | 426.54 g/mol |
| Molecular Formula | C21H26N6O2S |
| Exact Mass | 426.183795 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3lzuBQLZYvi |
|---|---|
| Name | N-[3-({2-[(1-Methyl-1H-tetraazol-5-yl)sulfanyl]acetyl}amino)phenyl]-1-adamantanecarboxamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.183795273 u |
| Formula | C21H26N6O2S |
| InChI | InChI=1S/C21H26N6O2S/c1-27-20(24-25-26-27)30-12-18(28)22-16-3-2-4-17(8-16)23-19(29)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,22,28)(H,23,29)/t13-,14+,15-,21- |
| InChIKey | KYOHUERLXPIHPQ-FZUGUKJMSA-N |
| Molecular Weight | 426.539 g/mol |
| SMILES | N(C(CSC=1N(N=NN1)C)=O)C=1C=C(NC(C23C[C@]4(C[C@@](C3)(C[C@@](C2)(C4)[H])[H])[H])=O)C=CC1 |