Mid0070: Mirabegron


Name
Mirabegron
IUPAC Name
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
Molecular Formula
C21H24N4O2S
Molecular Weight
396.5
Exact Mass
396.1619972
SMILES
C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O
InChIKey
PBAPPPCECJKMCM-IBGZPJMESA-N
InChI
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
Other Databases Link
CID_9865528
Structure
Classification
Alcohols
Crops containing this metabolite
maize
astragalus
Related MS2T Accessions