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Mirabegron
CAS: 223673-61-8 | C21H24N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
223673-61-8
Molecular Formula:
C21H24N4O2S
Molecular Mass:
396.52 g/mol
Names and Synonyms:
Mirabegron
4-Thiazoleacetamide, 2-amino-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-
2-Amino-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-thiazoleacetamide
Mirabegron
YM 178
Betanis
Myrbetriq
2-(2-Amino-1,3-thiazol-4-yl)-N-[4-[2-[((2R)-2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
(R)-Mirabegron
2-(2-Amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
Betmiga
Identifiers:
SMILES:
N=c1[nH]c(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.52 g/mol | CAS Common Chemistry |
| 396.5160000000001 g/mol | RDKit | |
| 396.16199700799996 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)CCNCC(O)C=2C=CC=CC2)CC=3N=C(SC3)N | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PBAPPPCECJKMCM-IBGZPJMESA-N | CAS Common Chemistry |
| Name | Mirabegron | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.0 Ų | RDKit |
| LogP | 2.60257 | RDKit |
| Molar Refractivity | 111.27560000000001 | RDKit |
