(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
Formula:C20H21N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide |
| MolecularFormula | C20H21N5O5S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\C1=C(N2CCOCC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C20H21N5O5S/c21-12-14(19(26)22-15-4-10-31(28,29)13-15)11-16-18(24-6-8-30-9-7-24)23-17-3-1-2-5-25(17)20(16)27/h1-3,5,11,15H,4,6-10,13H2,(H,22,26)/t15-/m1/s1 |
| InChIK | YZXHQNVEQSCWQS-OAHLLOKOSA-N |
| TotalMolweight | 443.483 |
| Molweight | 443.483 |
| MonoisotopicMass | 443.12634 |
| CLogP | -1.2535 |
| CLogS | -2.826 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 319.77 |
| Relative PSA | 0.33865 |
| PolarSurfaceArea | 140.55 |
| Druglikeness | -1.857 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
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