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89513-70-2 | 5H-Pyrimido(4,5-b)(1,4)benzothiazin-9(6H)-one, 7,8-dihydro-7,7-dimethyl-4-(4-(3-phenyl-2-propenyl)-1-piperazinyl)-
CAS No: 89513-70-2 Catalog No: AG00417H MDL No:
Product Description
Catalog Number:
AG00417H
Chemical Name:
5H-Pyrimido(4,5-b)(1,4)benzothiazin-9(6H)-one, 7,8-dihydro-7,7-dimethyl-4-(4-(3-phenyl-2-propenyl)-1-piperazinyl)-
CAS Number:
89513-70-2
Molecular Formula:
C25H29N5OS
Molecular Weight:
447.5957
IUPAC Name:
7,7-dimethyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-one
InChI:
InChI=1S/C25H29N5OS/c1-25(2)15-19-22(20(31)16-25)32-24-21(28-19)23(26-17-27-24)30-13-11-29(12-14-30)10-6-9-18-7-4-3-5-8-18/h3-9,17,28H,10-16H2,1-2H3
InChI Key:
ADJHXPQRPVJDOZ-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)CC2=C1Sc1ncnc(c1N2)N1CCN(CC1)CC=Cc1ccccc1
Properties
Complexity:
751
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
447.209g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
447.601g/mol
Monoisotopic Mass:
447.209g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.8
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