(phenylmethyl) 2-[4-(1,3-benzothiazol-6-ylcarbonyl)-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-(1,3-benzothiazol-6-ylcarbonyl)-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[1,3-benzothiazol-6-yl(oxo)methyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)N=CS3)CC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)N=CS3)CC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C22H23N3O3S/c26-21(28-15-17-5-2-1-3-6-17)14-24-9-4-10-25(12-11-24)22(27)18-7-8-19-20(13-18)29-16-23-19/h1-3,5-8,13,16H,4,9-12,14-15H2