N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(phenylmethylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide

Systemtic Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(phenylmethylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide Openeye Name: 4-benzylsulfanyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-pyridylmethyl)butanamide CAS Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(phenylmethylthio)-N-(3-pyridinylmethyl)butanamide IUPAC Name: 4-benzylsulfanyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide Traditional Name: 4-(benzylthio)-N-(5,7-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=CC(=C2C(=C1)N=C(S2)N(CC3=CN=CC=C3)C(=O)CCCSCC4=CC=CC=C4)C

Isomeric SMILES

CC1=CC(=C2C(=C1)N=C(S2)N(CC3=CN=CC=C3)C(=O)CCCSCC4=CC=CC=C4)C

InChI

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