| CAS Number | 902589-96-2 |
| Catalog Number | AG01DNT4 |
| Chemical Name | Ethyl 4-(2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate |
| IUPAC Name | ethyl 4-[2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate |
| InChI | InChI=1S/C17H22N4O4S/c1-4-25-17(24)20-7-5-19(6-8-20)13(22)10-21-16(23)14-11(2)9-12(3)18-15(14)26-21/h9H,4-8,10H2,1-3H3 |
| InChI Key | XXUFNNVFZFVKGP-UHFFFAOYSA-N |
| MDL Number | MFCD27952931 |
| Molecular Formula | C17H22N4O4S |
| Molecular Weight | 378.4460 |
| SMILES | CC1=C2C(=NC(=C1)C)SN(C2=O)CC(=O)N2CCN(CC2)C(=O)OCC |
| Synonyms | YMU1,
902589-96-2,
SCHEMBL9886473,
AOB4960,
SYN5252,
ZINC6804655,
AKOS001883739,
CCG-136100,
AS-16607,
ethyl 4-(2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate,
C17H22N4O4S,
XXUFNNVFZFVKGP-UHFFFAOYSA-N,
4-[2-(4,6-Dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl]-1-piperazinecarboxylic acid ethyl ester,
|
| Complexity | 567 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 378.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 378.447g/mol |
| Monoisotopic Mass | 378.136g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number