N1,N3-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]adamantane-1,3-dicarboxamide

Systemtic Name: N1,N3-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]adamantane-1,3-dicarboxamide Openeye Name: N1,N3-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]adamantane-1,3-dicarboxamide CAS Name: N1,N3-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]adamantane-1,3-dicarboxamide IUPAC Name: 1-N,3-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]adamantane-1,3-dicarboxamide Traditional Name: N,N'-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]adamantane-1,3-dicarboxamide Formula: C40H36N4O2S2 MolecularWeight: 668.86944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C45CC6CC(C4)CC(C6)(C5)C(=O)NC7=CC=C(C=C7)C8=NC9=C(S8)C=C(C=C9)C

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C45CC6CC(C4)CC(C6)(C5)C(=O)NC7=CC=C(C=C7)C8=NC9=C(S8)C=C(C=C9)C

InChI

InChI=1S/C40H36N4O2S2/c1-23-3-13-31-33(15-23)47-35(43-31)27-5-9-29(10-6-27)41-37(45)39-18-25-17-26(19-39)21-40(20-25,22-39)38(46)42-30-11-7-28(8-12-30)36-44-32-14-4-24(2)16-34(32)48-36/h3-16,25-26H,17-22H2,1-2H3,(H,41,45)(H,42,46)