N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(phenylmethylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide

Systemtic Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(phenylmethylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide Openeye Name: 4-benzylsulfanyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-pyridylmethyl)butanamide CAS Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(phenylmethylthio)-N-(3-pyridinylmethyl)butanamide IUPAC Name: 4-benzylsulfanyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide Traditional Name: 4-(benzylthio)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-pyridylmethyl)butyramide Formula: C26H27N3OS2 MolecularWeight: 461.64208

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)SC(=N2)N(CC3=CN=CC=C3)C(=O)CCCSCC4=CC=CC=C4)C

Isomeric SMILES

CC1=C(C2=C(C=C1)SC(=N2)N(CC3=CN=CC=C3)C(=O)CCCSCC4=CC=CC=C4)C

InChI

InChI=1S/C26H27N3OS2/c1-19-12-13-23-25(20(19)2)28-26(32-23)29(17-22-10-6-14-27-16-22)24(30)11-7-15-31-18-21-8-4-3-5-9-21/h3-6,8-10,12-14,16H,7,11,15,17-18H2,1-2H3