4-[5-benzyl-4-(4-methoxyphenyl)thiazol-2-yl]-morpholine

ID: ALA4554382

PubChem CID: 57991628

Max Phase: Preclinical

Molecular Formula: C21H22N2O2S

Molecular Weight: 366.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(N3CCOCC3)sc2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C21H22N2O2S/c1-24-18-9-7-17(8-10-18)20-19(15-16-5-3-2-4-6-16)26-21(22-20)23-11-13-25-14-12-23/h2-10H,11-15H2,1H3

Standard InChI Key:  CZTOCJASUYVQRP-UHFFFAOYSA-N

Molfile:  

 
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   20.3307  -22.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851  -21.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9221  -20.8590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2634  -21.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3626  -21.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4861  -21.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0329  -22.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2193  -22.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7383  -23.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696  -24.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8867  -24.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3641  -23.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5893  -24.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3158  -20.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247  -19.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7549  -18.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9769  -18.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3685  -19.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5414  -20.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7766  -24.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9655  -21.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7402  -21.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9154  -20.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3095  -20.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5284  -20.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  5  1  2  0
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  9 10  1  0
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  1  8  1  0
 11 14  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 20 15  1  0
 14 21  1  0
  6 22  1  0
  6 26  1  0
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 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4554382

   4-[5-Benzyl-4-(4-methoxy-phenyl)-thiazol-2-yl]-morpholine

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: 366.49

Molecular Weight (Monoisotopic): 366.1402

AlogP: 4.25

#Rotatable Bonds: 5

Polar Surface Area: 34.59

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.38

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.39

References

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

2.  (2016)  2,4,5-trisubstituted thiazole compounds,preparation methods,pharmaceutical compositions and medical uses thereof, 

Source

Source(1):

• Patent Bioactivity Data