O-[(3R,4R)-2-oxidanylidene-3-[(2R)-1-(phenylmethyl)piperidin-2-yl]oxepan-4-yl] 1H-imidazole-2-carbothioate

Systemtic Name: O-[(3R,4R)-2-oxidanylidene-3-[(2R)-1-(phenylmethyl)piperidin-2-yl]oxepan-4-yl] 1H-imidazole-2-carbothioate Openeye Name: O-[(3R,4R)-3-[(2R)-1-benzyl-2-piperidyl]-2-oxo-oxepan-4-yl] 1H-imidazole-2-carbothioate CAS Name: 1H-imidazole-2-carbothioic acid O-[(3R,4R)-2-oxo-3-[(2R)-1-(phenylmethyl)-2-piperidinyl]-4-oxepanyl] ester IUPAC Name: O-[(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-2-oxooxepan-4-yl] 1H-imidazole-2-carbothioate Traditional Name: 1H-imidazole-2-carbothioic acid O-[(3R,4R)-3-[(2R)-1-benzyl-2-piperidyl]-2-keto-oxepan-4-yl] ester Formula: C22H27N3O3S MolecularWeight: 413.53308

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(C1)C2C(CCCOC2=O)OC(=S)C3=NC=CN3)CC4=CC=CC=C4

Isomeric SMILES

C1CCN([C@H](C1)[C@@H]2[C@@H](CCCOC2=O)OC(=S)C3=NC=CN3)CC4=CC=CC=C4

InChI

InChI=1S/C22H27N3O3S/c26-21-19(17-9-4-5-13-25(17)15-16-7-2-1-3-8-16)18(10-6-14-27-21)28-22(29)20-23-11-12-24-20/h1-3,7-8,11-12,17-19H,4-6,9-10,13-15H2,(H,23,24)/t17-,18-,19-/m1/s1