(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
Formula:C21H23N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-oxo-2-piperidin-1-ylpyrido[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-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide |
| MolecularFormula | C21H23N5O4S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\C1=C(N2CCCCC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C21H23N5O4S/c22-13-15(20(27)23-16-7-11-31(29,30)14-16)12-17-19(25-8-3-1-4-9-25)24-18-6-2-5-10-26(18)21(17)28/h2,5-6,10,12,16H,1,3-4,7-9,11,14H2,(H,23,27)/t16-/m1/s1 |
| InChIK | ZKQTVQCPZYYYHG-MRXNPFEDSA-N |
| TotalMolweight | 441.511 |
| Molweight | 441.511 |
| MonoisotopicMass | 441.147075 |
| CLogP | -0.0895 |
| CLogS | -3.715 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 323.53 |
| Relative PSA | 0.3038 |
| PolarSurfaceArea | 131.32 |
| Druglikeness | -2.8453 |
| 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 | 10 |
| Electronegative Atoms | 10 |
| 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-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
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