![2-(Diethylamino)ethyl 2-[(1-adamantylcarbonyl)amino]-1,3-benzothiazole-6-carboxylate](/api/spectrum/NfpvTBLIJv/structure.png?h=300&w=458 "2-(Diethylamino)ethyl 2-[(1-adamantylcarbonyl)amino]-1,3-benzothiazole-6-carboxylate")
| SpectraBase Compound ID | FigdDdir7t3 |
|---|---|
| InChI | InChI=1S/C25H33N3O3S/c1-3-28(4-2)7-8-31-22(29)19-5-6-20-21(12-19)32-24(26-20)27-23(30)25-13-16-9-17(14-25)11-18(10-16)15-25/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3,(H,26,27,30)/t16-,17+,18-,25- |
| InChIKey | YZPDUODANROFJA-BLEMRMKPSA-N |
| Mol Weight | 455.6 g/mol |
| Molecular Formula | C25H33N3O3S |
| Exact Mass | 455.224263 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | NfpvTBLIJv |
|---|---|
| Name | 2-(Diethylamino)ethyl 2-[(1-adamantylcarbonyl)amino]-1,3-benzothiazole-6-carboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 455.224263106 u |
| Formula | C25H33N3O3S |
| InChI | InChI=1S/C25H33N3O3S/c1-3-28(4-2)7-8-31-22(29)19-5-6-20-21(12-19)32-24(26-20)27-23(30)25-13-16-9-17(14-25)11-18(10-16)15-25/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3,(H,26,27,30)/t16-,17+,18-,25- |
| InChIKey | YZPDUODANROFJA-BLEMRMKPSA-N |
| Molecular Weight | 455.617 g/mol |
| SMILES | N(C1=NC2=CC=C(C(=O)OCCN(CC)CC)C=C2S1)C(C12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])=O |