3-methoxy-2-prop-1-ynyl-5-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]thian-4-ol hydrate hydrochloride

Systemtic Name: 3-methoxy-2-prop-1-ynyl-5-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]thian-4-ol hydrate hydrochloride Openeye Name: 3-methoxy-2-prop-1-ynyl-5-[2-[[4-(2-pyridyl)piperazin-1-yl]methyl]phenoxy]tetrahydrothiopyran-4-ol hydrate hydrochloride CAS Name: 3-methoxy-2-prop-1-ynyl-5-[2-[[4-(2-pyridinyl)-1-piperazinyl]methyl]phenoxy]-4-thianol hydrate hydrochloride IUPAC Name: 3-methoxy-2-prop-1-ynyl-5-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]thian-4-ol hydrate hydrochloride Traditional Name: 3-methoxy-2-prop-1-ynyl-5-[2-[[4-(2-pyridyl)piperazino]methyl]phenoxy]tetrahydrothiopyran-4-ol hydrate hydrochloride Formula: C25H34ClN3O4S MolecularWeight: 508.07316

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC1C(C(C(CS1)OC2=CC=CC=C2CN3CCN(CC3)C4=CC=CC=N4)O)OC.O.Cl

Isomeric SMILES

CC#CC1C(C(C(CS1)OC2=CC=CC=C2CN3CCN(CC3)C4=CC=CC=N4)O)OC.O.Cl

InChI

InChI=1S/C25H31N3O3S.ClH.H2O/c1-3-8-22-25(30-2)24(29)21(18-32-22)31-20-10-5-4-9-19(20)17-27-13-15-28(16-14-27)23-11-6-7-12-26-23;;/h4-7,9-12,21-22,24-25,29H,13-18H2,1-2H3;1H;1H2