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147416-96-4 | 10H-Thieno[3,4-b][1,5]benzodiazepin-10-one, 4,9-dihydro-3-methyl-4-[2-(4-methyl-1-piperazinyl)acetyl]-, hydrochloride (1:2)
CAS No: 147416-96-4 Catalog No: AG001EVH MDL No:
Product Description
Catalog Number:
AG001EVH
Chemical Name:
10H-Thieno[3,4-b][1,5]benzodiazepin-10-one, 4,9-dihydro-3-methyl-4-[2-(4-methyl-1-piperazinyl)acetyl]-, hydrochloride (1:2)
CAS Number:
147416-96-4
Molecular Formula:
C19H24Cl2N4O2S
Molecular Weight:
443.3905
IUPAC Name:
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one;dihydrochloride
InChI:
InChI=1S/C19H22N4O2S.2ClH/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22;;/h3-6,12H,7-11H2,1-2H3,(H,20,25);2*1H
InChI Key:
JTQJFSQQHGPLOX-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)CC(=O)n1c2ccccc2[nH]c(=O)c2c1c(C)sc2.Cl.Cl
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.1g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
443.387g/mol
Monoisotopic Mass:
442.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
84.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum. | Nature chemical biology 20091001 |
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