| CAS Number | 1796931-48-0 |
| Catalog Number | AG00ANDH(AGN-PC-0WP0DT) |
| Chemical Name | (S)-Mirabegron |
| IUPAC Name | 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide |
| 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-/m1/s1 |
| InChI Key | PBAPPPCECJKMCM-LJQANCHMSA-N |
| MDL Number | MFCD31563600 |
| Molecular Formula | C21H24N4O2S |
| Molecular Weight | 396.5059 |
| SMILES | O[C@H](CNCCC1=CC=C(NC(CC2=CSC(N)=N2)=O)C=C1)C3=CC=CC=C3 |
| Synonyms | 1796931-48-0,
SCHEMBL904789,
ZINC44136504,
(S)-2-(2-aminothiazol-4-yl)-N-(4-(2-((2-hydroxy-2-phenylethyl)amino)ethyl)phenyl)acetamide,
Mirabegron,
Mirabegron Impurity 1,
Mirabegron (YM178),
CS-O-13205,
A8474,
223673-61-8,
|
| Complexity | 467 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 396.162g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 396.509g/mol |
| Monoisotopic Mass | 396.162g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 129A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number