(E)-1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
Formula:C28H27N3O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-1-[2-(3-benzoylpyridine-2-carbonyl)-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-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one |
| MolecularFormula | C28H27N3O3S |
| Smiles | O=C(/C=C/c1cscc1)N1CCC(CC2)(CN2C(c2ncccc2C(c2ccccc2)=O)=O)CC1 |
| InChI | InChI=1S/C28H27N3O3S/c32-24(9-8-21-10-18-35-19-21)30-15-11-28(12-16-30)13-17-31(20-28)27(34)25-23(7-4-14-29-25)26(33)22-5-2-1-3-6-22/h1-10,14,18-19H,11-13,15-17,20H2 |
| InChIK | BLWBGXOQHAQBAK-UHFFFAOYSA-N |
| TotalMolweight | 485.606 |
| Molweight | 485.606 |
| MonoisotopicMass | 485.177312 |
| CLogP | 4.2321 |
| CLogS | -4.842 |
| H Acceptors | 6 |
| TotalSurfaceArea | 367.56 |
| Relative PSA | 0.21099 |
| PolarSurfaceArea | 98.82 |
| Druglikeness | 5.2967 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one | 2 - (E)-1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
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