6-[4-[4-(1H-imidazol-2-ylsulfanylmethyl)phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid

Systemtic Name: 6-[4-[4-(1H-imidazol-2-ylsulfanylmethyl)phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid Openeye Name: 6-[4-[4-(1H-imidazol-2-ylsulfanylmethyl)phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid CAS Name: 6-[4-[[4-[(1H-imidazol-2-ylthio)methyl]phenoxy]-oxomethyl]-1-piperazinyl]-3-pyridinecarboxylic acid IUPAC Name: 6-[4-[4-(1H-imidazol-2-ylsulfanylmethyl)phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid Traditional Name: 6-[4-[4-[(1H-imidazol-2-ylthio)methyl]phenoxy]carbonylpiperazino]nicotinic acid Formula: C21H21N5O4S MolecularWeight: 439.48754

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC=C(C=C2)C(=O)O)C(=O)OC3=CC=C(C=C3)CSC4=NC=CN4

Isomeric SMILES

C1CN(CCN1C2=NC=C(C=C2)C(=O)O)C(=O)OC3=CC=C(C=C3)CSC4=NC=CN4

InChI

InChI=1S/C21H21N5O4S/c27-19(28)16-3-6-18(24-13-16)25-9-11-26(12-10-25)21(29)30-17-4-1-15(2-5-17)14-31-20-22-7-8-23-20/h1-8,13H,9-12,14H2,(H,22,23)(H,27,28)