(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(phenylmethyl)butanamide

Systemtic Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(phenylmethyl)butanamide Openeye Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-butanamide CAS Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-N-(phenylmethyl)butanamide IUPAC Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzylbutanamide Traditional Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-butyramide Formula: C23H28N3OS+ MolecularWeight: 394.55292

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NCC1=CC=CC=C1)[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CC[C@@H](C(=O)NCC1=CC=CC=C1)[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C23H27N3OS/c1-2-20(22(27)24-16-17-8-4-3-5-9-17)26-14-12-18(13-15-26)23-25-19-10-6-7-11-21(19)28-23/h3-11,18,20H,2,12-16H2,1H3,(H,24,27)/p+1/t20-/m0/s1