Mirabegron

C₂₁H₂₄N₄O₂SCAS 223673-61-8396.51 g/mol

Open in Covalent MOL file

Alcohol Amide Secondary amine

Properties

Molecular formula: C₂₁H₂₄N₄O₂S
Molar mass: 396.51 g/mol
Exact mass: 396.1620 Da
logP: 2.60Crippen estimate
Polar surface area: 101.0 Å²
H-bond donors / acceptors: 5 / 5
Rotatable bonds: 9
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed72.7% of notifiers
H317 May cause an allergic skin reaction54.5% of notifiers
H319 Causes serious eye irritation27.3% of notifiers
H361 Suspected of damaging fertility or the unborn child45.5% of notifiers
H361d Suspected of damaging the unborn child18.2% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure45.5% of notifiers
H410 Very toxic to aquatic life with long lasting effects36.4% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P319, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

223673-61-8

SMILES

N=c1[nH]c(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

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
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

Work with Mirabegron

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(R)-2-[2-(4-Aminophenyl)ethylamino]-1-phenylethanol hydrochloride521284-22-043 % similar Benzenemethanol, -[[[2-(4-nitrophenyl)ethyl]amino]methyl]-, (R)-521284-21-942 % similar 2-Amino-4-thiazoleacetic acid29676-71-937 % similar Ethyl 2-amino-4-thiazoleacetate53266-94-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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