5-(4-fluorobenzyl)-4-(4-methoxyphenyl)thiazol-2-ylamine

ID: ALA4552857

PubChem CID: 57991595

Max Phase: Preclinical

Molecular Formula: C17H15FN2OS

Molecular Weight: 314.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(N)sc2Cc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C17H15FN2OS/c1-21-14-8-4-12(5-9-14)16-15(22-17(19)20-16)10-11-2-6-13(18)7-3-11/h2-9H,10H2,1H3,(H2,19,20)

Standard InChI Key:  RQDDLTMFNZVYIW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   29.4065   -5.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2237   -5.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4780   -4.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8151   -4.1520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.1563   -4.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2556   -4.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9258   -6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1123   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6312   -6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9626   -7.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7797   -7.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2571   -6.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3790   -4.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2088   -3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8177   -3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6479   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8699   -1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2615   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4344   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4823   -8.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6986   -1.1860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6696   -7.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  1  0
 17 21  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552857

   5-(4-Fluoro-benzyl)-4-(4-methoxy-phenyl)-thiazol-2-ylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 314.39

Molecular Weight (Monoisotopic): 314.0889

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.33

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.25

References

1.  (2014)  2,4,5-trisubstituted thiazole compounds,preparation methods,pharmaceutical compositions and medical uses thereof, 

Source

Source(1):

• Patent Bioactivity Data