methyl (2S)-2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[3-(1,3-benzothiazol-2-yl)-1-piperidinyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C19H25N3O3S2 MolecularWeight: 407.5501

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)N1CCCC(C1)C2=NC3=CC=CC=C3S2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)N1CCCC(C1)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C19H25N3O3S2/c1-25-18(23)15(9-11-26-2)21-19(24)22-10-5-6-13(12-22)17-20-14-7-3-4-8-16(14)27-17/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,21,24)/t13?,15-/m0/s1