(E)-but-2-enedioic acid; N-butyl-N-[4-(6-fluoranyl-1-benzothiophen-3-yl)piperazin-1-yl]adamantane-1-carboxamide

Systemtic Name: (E)-but-2-enedioic acid; N-butyl-N-[4-(6-fluoranyl-1-benzothiophen-3-yl)piperazin-1-yl]adamantane-1-carboxamide Openeye Name: N-butyl-N-[4-(6-fluorobenzothiophen-3-yl)piperazin-1-yl]adamantane-1-carboxamide; fumaric acid CAS Name: (E)-2-butenedioic acid; N-butyl-N-[4-(6-fluoro-1-benzothiophen-3-yl)-1-piperazinyl]-1-adamantanecarboxamide IUPAC Name: (E)-but-2-enedioic acid; N-butyl-N-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]adamantane-1-carboxamide Traditional Name: N-butyl-N-[4-(6-fluorobenzothiophen-3-yl)piperazino]adamantane-1-carboxamide; fumaric acid Formula: C31H40FN3O5S MolecularWeight: 585.729803

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN(C(=O)C12CC3CC(C1)CC(C3)C2)N4CCN(CC4)C5=CSC6=C5C=CC(=C6)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCN(C(=O)C12CC3CC(C1)CC(C3)C2)N4CCN(CC4)C5=CSC6=C5C=CC(=C6)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C27H36FN3OS.C4H4O4/c1-2-3-6-31(26(32)27-15-19-11-20(16-27)13-21(12-19)17-27)30-9-7-29(8-10-30)24-18-33-25-14-22(28)4-5-23(24)25;5-3(6)1-2-4(7)8/h4-5,14,18-21H,2-3,6-13,15-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+