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Mirabegron Impurity C

CAT: 1299-RM-M154203-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M154203-02Size:25 mg
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CAS Number
1684452-83-2
Synonyms
(R) -2- (2-aminothiazol-4-yl) -N- (4- (2- (2-aminothiazol-4-yl) acetamido) phenethyl) -N- (2-hydroxy-2-phenylethyl) acetamide
Molecular Formula
C26H28N6O3S2
Molecular Weight
536.67
Target Alternative Name
Mirabegron
Product Name Synonym
(R) -2- (2-aminothiazol-4-yl) -N- (4- (2- (2-aminothiazol-4-yl) acetamido) phenethyl) -N- (2-hydroxy-2-phenylethyl) acetamide

Chemical Information

N-(2-Amino-4-thiazolyl)acetyl Mirabegron
CAS Number1684452-83-2
PubChem CID117986481
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
Molecular FormulaC26H28N6O3S2
Molecular Weight536.7
XLogP2.3
Topological Polar Surface Area204
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity735
SMILES
C1=CC=C(C=C1)[C@H](CN(CCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)C(=O)CC4=CSC(=N4)N)O
InChI
InChI=1S/C26H28N6O3S2/c27-25-30-20(15-36-25)12-23(34)29-19-8-6-17(7-9-19)10-11-32(14-22(33)18-4-2-1-3-5-18)24(35)13-21-16-37-26(28)31-21/h1-9,15-16,22,33H,10-14H2,(H2,27,30)(H2,28,31)(H,29,34)/t22-/m0/s1
InChIKey
JASFVOWZGHSXRG-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of N-(2-Amino-4-thiazolyl)acetyl Mirabegron
CAS: 1684452-83-2
CID: 117986481
Formula: C26H28N6O3S2
MW: 536.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.7
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass536.16643112
Monoisotopic Mass536.16643112
Topological Polar Surface Area204 Ų
Heavy Atom Count37
Formal Charge0
Complexity735
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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