2-phenyl-5-(m-tolyloxymethyl)-7H-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-7-thione

ID: ALA2288966

PubChem CID: 14690724

Max Phase: Preclinical

Molecular Formula: C18H14N4O2S

Molecular Weight: 350.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(OCc2nc(=S)nc3oc(-c4ccccc4)nn23)c1

Standard InChI:  InChI=1S/C18H14N4O2S/c1-12-6-5-9-14(10-12)23-11-15-19-17(25)20-18-22(15)21-16(24-18)13-7-3-2-4-8-13/h2-10H,11H2,1H3

Standard InChI Key:  DARVXOFGRFCZFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.6212  -17.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212  -18.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3333  -19.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3333  -17.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454  -17.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0499  -18.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326  -19.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118  -18.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253  -17.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1349  -18.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5508  -19.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3750  -19.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7844  -18.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3635  -17.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -17.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074  -19.2226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3333  -16.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0478  -16.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0478  -15.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7654  -15.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -14.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507  -13.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3338  -14.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3370  -15.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4804  -13.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  1  0
  3  6  2  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  2 16  2  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288966

   5-[(3-Methylphenoxy)methyl]-2-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-7-thione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.40

Molecular Weight (Monoisotopic): 350.0837

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 65.45

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.39

References

1. MISHRA B, NIZAMUDDIN.  (1990)  Synthesis and Fungicidal Activities of Some 1-Aryloxyaceto-3-(5-aryl-1, 3, 4-oxadiazol-2-yl) thioureas and Corresponding Oxadiazolo [3, 2-a]-s-triazines,  15  (3): [10.1584/jpestics.15.353]

Source

Source(1):

• Scientific Literature