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Home Carbonyls N-(5-((5-(4-Acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl)thio)thiazol-2-yl)-4-(((3,3-dimethylbutan-2-yl)amino)methyl)benzamide

N-(5-((5-(4-Acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl)thio)thiazol-2-yl)-4-(((3,3-dimethylbutan-2-yl)amino)methyl)benzamide

CAS No.:
439575-02-7
Catalog Number:
AG003AJJ
Molecular Formula:
C32H41N5O4S2
Molecular Weight:
623.8290
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
97%
1 week
United States
$273
- +
10mg
97%
1 week
United States
$390
- +
50mg
97%
1 week
United States
$1557
- +
Product Description
Catalog Number:
AG003AJJ
Chemical Name:
N-(5-((5-(4-Acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl)thio)thiazol-2-yl)-4-(((3,3-dimethylbutan-2-yl)amino)methyl)benzamide
CAS Number:
439575-02-7
Molecular Formula:
C32H41N5O4S2
Molecular Weight:
623.8290
MDL Number:
MFCD18782598
IUPAC Name:
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
InChI:
InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
InChI Key:
ZHXNIYGJAOPMSO-UHFFFAOYSA-N
SMILES:
COc1cc(C)c(cc1C(=O)N1CCN(CC1)C(=O)C)Sc1cnc(s1)NC(=O)c1ccc(cc1)CNC(C(C)(C)C)C
Properties
Complexity:
949  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
623.26g/mol
Formal Charge:
0
Heavy Atom Count:
43  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
623.831g/mol
Monoisotopic Mass:
623.26g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1  
Literature
Title Journal
Identification of potent Yes1 kinase inhibitors using a library screening approach. Bioorganic & medicinal chemistry letters 20130801
Discovery and SAR of 2-amino-5-(thioaryl)thiazoles as potent and selective Itk inhibitors. Bioorganic & medicinal chemistry letters 20060715
Features of selective kinase inhibitors. Chemistry & biology 20050601
Properties