(E)-1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
Formula:C23H25N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one |
| MolecularFormula | C23H25N3O5S |
| Smiles | [O-][N+](c1c(CN(CC2)CC2(CC2)CCN2C(/C=C/c2cscc2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C23H25N3O5S/c27-22(2-1-17-3-10-32-14-17)25-8-5-23(6-9-25)4-7-24(15-23)13-18-11-20-21(31-16-30-20)12-19(18)26(28)29/h1-3,10-12,14H,4-9,13,15-16H2 |
| InChIK | TYJNSGSJRXZFMO-UHFFFAOYSA-N |
| TotalMolweight | 455.534 |
| Molweight | 455.534 |
| MonoisotopicMass | 455.151492 |
| CLogP | 2.2299 |
| CLogS | -4.555 |
| H Acceptors | 8 |
| TotalSurfaceArea | 331.23 |
| Relative PSA | 0.27449 |
| PolarSurfaceArea | 116.07 |
| Druglikeness | 0.0022509 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one | 2 - (E)-1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
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