ethanedioic acid; 2-(4-methoxyphenyl)-5-(3-piperidin-1-ylpropyl)-1,5-benzothiazepin-4-one

Systemtic Name: ethanedioic acid; 2-(4-methoxyphenyl)-5-(3-piperidin-1-ylpropyl)-1,5-benzothiazepin-4-one Openeye Name: 2-(4-methoxyphenyl)-5-[3-(1-piperidyl)propyl]-1,5-benzothiazepin-4-one; oxalic acid CAS Name: 2-(4-methoxyphenyl)-5-[3-(1-piperidinyl)propyl]-1,5-benzothiazepin-4-one; oxalic acid IUPAC Name: 2-(4-methoxyphenyl)-5-(3-piperidin-1-ylpropyl)-1,5-benzothiazepin-4-one; oxalic acid Traditional Name: 2-(4-methoxyphenyl)-5-(3-piperidinopropyl)-1,5-benzothiazepin-4-one; oxalic acid Formula: C26H30N2O6S MolecularWeight: 498.5912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CC(=O)N(C3=CC=CC=C3S2)CCCN4CCCCC4.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=CC=C(C=C1)C2=CC(=O)N(C3=CC=CC=C3S2)CCCN4CCCCC4.C(=O)(C(=O)O)O

InChI

InChI=1S/C24H28N2O2S.C2H2O4/c1-28-20-12-10-19(11-13-20)23-18-24(27)26(21-8-3-4-9-22(21)29-23)17-7-16-25-14-5-2-6-15-25;3-1(4)2(5)6/h3-4,8-13,18H,2,5-7,14-17H2,1H3;(H,3,4)(H,5,6)