3-[2-oxidanylidene-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,3-diazepan-1-yl]benzenecarboximidamide hydrochloride

Systemtic Name: 3-[2-oxidanylidene-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,3-diazepan-1-yl]benzenecarboximidamide hydrochloride Openeye Name: 3-[2-oxo-3-[1-(2-thienylsulfonyl)-4-piperidyl]-1,3-diazepan-1-yl]benzamidine hydrochloride CAS Name: 3-[2-oxo-3-(1-thiophen-2-ylsulfonyl-4-piperidinyl)-1,3-diazepan-1-yl]benzenecarboximidamide hydrochloride IUPAC Name: 3-[2-oxo-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,3-diazepan-1-yl]benzenecarboximidamide hydrochloride Traditional Name: 3-[2-keto-3-[1-(2-thienylsulfonyl)-4-piperidyl]-1,3-diazepan-1-yl]benzamidine hydrochloride Formula: C21H28ClN5O3S2 MolecularWeight: 498.06172

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(=O)N(C1)C2CCN(CC2)S(=O)(=O)C3=CC=CS3)C4=CC=CC(=C4)C(=N)N.Cl

Isomeric SMILES

C1CCN(C(=O)N(C1)C2CCN(CC2)S(=O)(=O)C3=CC=CS3)C4=CC=CC(=C4)C(=N)N.Cl

InChI

InChI=1S/C21H27N5O3S2.ClH/c22-20(23)16-5-3-6-18(15-16)26-11-2-1-10-25(21(26)27)17-8-12-24(13-9-17)31(28,29)19-7-4-14-30-19;/h3-7,14-15,17H,1-2,8-13H2,(H3,22,23);1H