ethyl 1-[(2-azanyl-1,3-benzothiazol-5-yl)carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

Systemtic Name: ethyl 1-[(2-azanyl-1,3-benzothiazol-5-yl)carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate Openeye Name: ethyl 1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate CAS Name: 1-[(2-amino-1,3-benzothiazol-5-yl)-oxomethyl]-4-(3-phenylpropyl)-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate Traditional Name: 1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-phenylpropyl)isonipecotic acid ethyl ester Formula: C25H29N3O3S MolecularWeight: 451.58106

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)C(=O)C2=CC3=C(C=C2)SC(=N3)N)CCCC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)C(=O)C2=CC3=C(C=C2)SC(=N3)N)CCCC4=CC=CC=C4

InChI

InChI=1S/C25H29N3O3S/c1-2-31-23(30)25(12-6-9-18-7-4-3-5-8-18)13-15-28(16-14-25)22(29)19-10-11-21-20(17-19)27-24(26)32-21/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3,(H2,26,27)