[Synonyms]
Oprea1_077454
Oprea1_675253
ASN 04394666
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: N-[4-[2-[(2,4-dimethylphenyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,4,
5-trimethoxy-N-methylbenzamide
Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)CC2=CSC(=N2)N(C)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C
InChI: InChI=1/C24H27N3O5S/c1-14-7-8-18(15(2)9-14)26-21(28)12-17-13-33-24(25-
17)27(3)23(29)16-10-19(30-4)22(32-6)20(11-16)31-5/h7-11,13H,12H2,1-6H3,
(H,26,28)/f/h26H
Oprea1_077454
Oprea1_675253
ASN 04394666
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 469.55328 [g/mol] |
| Molecular Formula | C24H27N3O5S |
| XLogP | 2.8 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 6 |
| Rotatable Bond Count | 8 |
| Tautomer Count | 2 |
| Exact Mass | 469.167142 |
| MonoIsotopic Mass | 469.167142 |
| Topological Polar Surface Area | 90 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 654 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: N-[4-[2-[(2,4-dimethylphenyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,4,
5-trimethoxy-N-methylbenzamide
Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)CC2=CSC(=N2)N(C)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C
InChI: InChI=1/C24H27N3O5S/c1-14-7-8-18(15(2)9-14)26-21(28)12-17-13-33-24(25-
17)27(3)23(29)16-10-19(30-4)22(32-6)20(11-16)31-5/h7-11,13H,12H2,1-6H3,
(H,26,28)/f/h26H
