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21616-56-8 | 3,3'-(piperazine-1,4-diyldimethanediyl)bis[2-(methylsulfanyl)-5,5-diphenyl-3,5-dihydro-4h-imidazol-4-one]
CAS No: 21616-56-8 Catalog No: AG007PRN MDL No:
Product Description
Catalog Number:
AG007PRN
Chemical Name:
3,3'-(piperazine-1,4-diyldimethanediyl)bis[2-(methylsulfanyl)-5,5-diphenyl-3,5-dihydro-4h-imidazol-4-one]
CAS Number:
21616-56-8
Molecular Formula:
C38H38N6O2S2
Molecular Weight:
674.8773
IUPAC Name:
2-methylsulfanyl-3-[[4-[(2-methylsulfanyl-5-oxo-4,4-diphenylimidazol-1-yl)methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazol-4-one
InChI:
InChI=1S/C38H38N6O2S2/c1-47-35-39-37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)33(45)43(35)27-41-23-25-42(26-24-41)28-44-34(46)38(40-36(44)48-2,31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-22H,23-28H2,1-2H3
InChI Key:
KNWASXRHCXWOAE-UHFFFAOYSA-N
SMILES:
CSC1=NC(C(=O)N1CN1CCN(CC1)CN1C(=NC(C1=O)(c1ccccc1)c1ccccc1)SC)(c1ccccc1)c1ccccc1
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
674.25g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
674.882g/mol
Monoisotopic Mass:
674.25g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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