(5S,7R)-3-acetamido-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

Systemtic Name: (5S,7R)-3-acetamido-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide Openeye Name: (5S,7R)-3-acetamido-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide CAS Name: (5S,7R)-3-acetamido-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-adamantanecarboxamide IUPAC Name: (5S,7R)-3-acetamido-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide Traditional Name: (5S,7R)-3-acetamido-N-(6-mesyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide Formula: C21H25N3O4S2 MolecularWeight: 447.5709

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)NC4=NC5=C(S4)C=C(C=C5)S(=O)(=O)C

Isomeric SMILES

CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C3)(C2)C(=O)NC4=NC5=C(S4)C=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C21H25N3O4S2/c1-12(25)24-21-9-13-5-14(10-21)8-20(7-13,11-21)18(26)23-19-22-16-4-3-15(30(2,27)28)6-17(16)29-19/h3-4,6,13-14H,5,7-11H2,1-2H3,(H,24,25)(H,22,23,26)/t13-,14+,20?,21?