N-Methyl-N-phenyl-2-(5-trifluoromethyl-1,3,4-thiadiazol-2-yloxy)acetamide

ID: ALA2287948

PubChem CID: 10903198

Max Phase: Preclinical

Molecular Formula: C12H10F3N3O2S

Molecular Weight: 317.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)COc1nnc(C(F)(F)F)s1)c1ccccc1

Standard InChI:  InChI=1S/C12H10F3N3O2S/c1-18(8-5-3-2-4-6-8)9(19)7-20-11-17-16-10(21-11)12(13,14)15/h2-6H,7H2,1H3

Standard InChI Key:  AZUWNNSKCBVWGK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   31.8572  -18.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0400  -18.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2658  -18.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2658  -17.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6315  -17.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3341  -16.6717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.8143  -17.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3341  -17.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5569  -17.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5569  -16.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8936  -16.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572  -16.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0400  -16.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6315  -15.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0400  -15.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572  -15.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2658  -15.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0830  -17.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9776  -15.6293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.1477  -16.7758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.1819  -16.0302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  6 10  1  0
  5  7  1  0
 10 11  1  0
  2  5  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
  4 12  1  0
  4 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287948

   2-(5-trifluoromethyl-1,3,4-thiadiazol-2-yloxy)-N-methylacetanilide

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: 317.29

Molecular Weight (Monoisotopic): 317.0446

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.61

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -2.03

References

1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A.  (1998)  Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives,  23  (3): [10.1584/jpestics.23.255]

Source

Source(1):

• Scientific Literature