(1Z)-1-[(5-nitrothiophen-2-yl)methylidene]-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazol-2-one
Formula:C21H22N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1Z)-1-[(5-nitrothiophen-2-yl)methylidene]-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazol-2-one is a drug-like molecule.
| MolName | (1Z)-1-[(5-nitrothiophen-2-yl)methylidene]-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazol-2-one |
| MolecularFormula | C21H22N5O3S |
| Smiles | [O-][N+](c1ccc(/C=C2\N(c(cccc3)c3N3CC[NH+]4CCCCC4)C3=NC2=O)s1)=O |
| InChI | InChI=1S/C21H21N5O3S/c27-20-18(14-15-8-9-19(30-15)26(28)29)25-17-7-3-2-6-16(17)24(21(25)22-20)13-12-23-10-4-1-5-11-23/h2-3,6-9,14H,1,4-5,10-13H2/p+1 |
| InChIK | MKPFBDPGRKHIDN-UHFFFAOYSA-O |
| TotalMolweight | 424.504 |
| Molweight | 424.504 |
| MonoisotopicMass | 424.144335 |
| CLogP | 1.7799 |
| CLogS | -5.671 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 318.82 |
| Relative PSA | 0.31372 |
| PolarSurfaceArea | 114.41 |
| Druglikeness | -2.91 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (1Z)-1-[(5-nitrothiophen-2-yl)methylidene]-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazol-2-one | 2 - (1Z)-1-[(5-nitrothiophen-2-yl)methylidene]-4-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazol-2-one
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