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

Systemtic Name: 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid Openeye Name: 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid CAS Name: 6-[4-[[4-[2-(1H-imidazol-2-ylthio)ethyl]phenoxy]-oxomethyl]-1-piperazinyl]-3-pyridinecarboxylic acid IUPAC Name: 6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid Traditional Name: 6-[4-[4-[2-(1H-imidazol-2-ylthio)ethyl]phenoxy]carbonylpiperazino]nicotinic acid Formula: C22H23N5O4S MolecularWeight: 453.51412

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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)CCSC4=NC=CN4

Isomeric SMILES

C1CN(CCN1C2=NC=C(C=C2)C(=O)O)C(=O)OC3=CC=C(C=C3)CCSC4=NC=CN4

InChI

InChI=1S/C22H23N5O4S/c28-20(29)17-3-6-19(25-15-17)26-10-12-27(13-11-26)22(30)31-18-4-1-16(2-5-18)7-14-32-21-23-8-9-24-21/h1-6,8-9,15H,7,10-14H2,(H,23,24)(H,28,29)