| CAS Number | 1579991-63-1 |
| Catalog Number | AG00ABNF |
| Chemical Name | Chitinase-IN-2 |
| IUPAC Name | 6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione |
| InChI | InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3 |
| InChI Key | MZVBLDCRQKXSHR-UHFFFAOYSA-N |
| MDL Number | MFCD28385841 |
| Molecular Formula | C20H21N5O2S |
| Molecular Weight | 395.4780 |
| SMILES | C1C2C(N(C)C)=CC=C3C(=O)N(CCNCC4=NN=C(C)S4)C(=O)C(C=23)=CC=1 |
| Synonyms | Chitinase-IN-2,
1579991-63-1,
6-(Dimethylamino)-2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione,
6-(dimethylamino)-2-(2-(((5-methyl-1,3,4-thiadiazol-2-yl)methyl)amino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione,
AKOS030526594,
ZINC224698099,
CS-3502,
HY-18599,
NF6,
B4848,
|
| Complexity | 603 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 395.142g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 395.481g/mol |
| Monoisotopic Mass | 395.142g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number