[Synonyms]
Oprea1_308658
Oprea1_458054
ASN 04371794
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
Canonical SMILES: CC1=CC2=C(C=C(C=C2)OC)N3C1=NN=C3SCC(=O)NC4=CC=CC=C4N5CCCCC5
InChI: InChI=1/C25H27N5O2S/c1-17-14-18-10-11-19(32-2)15-22(18)30-24(17)27-28-25
(30)33-16-23(31)26-20-8-4-5-9-21(20)29-12-6-3-7-13-29/h4-5,8-11,14-15H,
3,6-7,12-13,16H2,1-2H3,(H,26,31)/f/h26H
Oprea1_308658
Oprea1_458054
ASN 04371794
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 461.57918 [g/mol] |
| Molecular Formula | C25H27N5O2S |
| XLogP | 4.4 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 6 |
| Rotatable Bond Count | 6 |
| Tautomer Count | 2 |
| Exact Mass | 461.188546 |
| MonoIsotopic Mass | 461.188546 |
| Topological Polar Surface Area | 71.8 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 663 |
| 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: 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
Canonical SMILES: CC1=CC2=C(C=C(C=C2)OC)N3C1=NN=C3SCC(=O)NC4=CC=CC=C4N5CCCCC5
InChI: InChI=1/C25H27N5O2S/c1-17-14-18-10-11-19(32-2)15-22(18)30-24(17)27-28-25
(30)33-16-23(31)26-20-8-4-5-9-21(20)29-12-6-3-7-13-29/h4-5,8-11,14-15H,
3,6-7,12-13,16H2,1-2H3,(H,26,31)/f/h26H
