1-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-3-(4-fluoranylphenoxy)-2-methyl-propan-2-ol; 4-methylbenzenesulfonate

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-3-(4-fluoranylphenoxy)-2-methyl-propan-2-ol; 4-methylbenzenesulfonate Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethylamino)-1-piperidyl]-3-(4-fluorophenoxy)-2-methyl-propan-2-ol; 4-methylbenzenesulfonate CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethylamino)-1-piperidinyl]-3-(4-fluorophenoxy)-2-methyl-2-propanol; 4-methylbenzenesulfonate IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-3-(4-fluorophenoxy)-2-methylpropan-2-ol; 4-methylbenzenesulfonate Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethylamino)piperidino]-3-(4-fluorophenoxy)-2-methyl-propan-2-ol ditosylate Formula: C37H42FN3O8S3-2 MolecularWeight: 771.938083

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(CN1CCC(CC1)NCC2=NC3=CC=CC=C3S2)(COC4=CC=C(C=C4)F)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(CN1CCC(CC1)NCC2=NC3=CC=CC=C3S2)(COC4=CC=C(C=C4)F)O

InChI

InChI=1S/C23H28FN3O2S.2C7H8O3S/c1-23(28,16-29-19-8-6-17(24)7-9-19)15-27-12-10-18(11-13-27)25-14-22-26-20-4-2-3-5-21(20)30-22;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-9,18,25,28H,10-16H2,1H3;2*2-5H,1H3,(H,8,9,10)/p-2