N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Formula:C21H21N5OBrClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide |
| MolecularFormula | C21H21N5OBrClS2 |
| Smiles | O=C(CSc1nnc(-c(cc2)ccc2Cl)n1C1CCCCC1)N/N=C\c(s1)ccc1Br |
| InChI | InChI=1S/C21H21BrClN5OS2/c22-18-11-10-17(31-18)12-24-25-19(29)13-30-21-27-26-20(14-6-8-15(23)9-7-14)28(21)16-4-2-1-3-5-16/h6-12,16H,1-5,13H2,(H,25,29) |
| InChIK | NAMYZFQCODTHKL-UHFFFAOYSA-N |
| TotalMolweight | 538.921 |
| Molweight | 538.921 |
| MonoisotopicMass | 537.005938 |
| CLogP | 6.4485 |
| CLogS | -7.203 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 362.51 |
| Relative PSA | 0.28322 |
| PolarSurfaceArea | 125.71 |
| Druglikeness | -2.019 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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