N-[(2S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]thiophene-2-carboxamide

Systemtic Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]thiophene-2-carboxamide Openeye Name: N-[(1S)-1-methyl-2-[4-(o-tolylmethyl)-1,4-diazepan-4-ium-1-yl]-2-oxo-ethyl]thiophene-2-carboxamide CAS Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxopropan-2-yl]-2-thiophenecarboxamide IUPAC Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide Traditional Name: N-[(1S)-2-keto-1-methyl-2-[4-(2-methylbenzyl)-1,4-diazepan-4-ium-1-yl]ethyl]thiophene-2-carboxamide Formula: C21H28N3O2S+ MolecularWeight: 386.53092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)C(C)NC(=O)C3=CC=CS3

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)[C@H](C)NC(=O)C3=CC=CS3

InChI

InChI=1S/C21H27N3O2S/c1-16-7-3-4-8-18(16)15-23-10-6-11-24(13-12-23)21(26)17(2)22-20(25)19-9-5-14-27-19/h3-5,7-9,14,17H,6,10-13,15H2,1-2H3,(H,22,25)/p+1/t17-/m0/s1