4-(3,4-Dimethoxyphenyl)-2-methylthiazole-5-carboxamide

ID: ALA2289415

PubChem CID: 76316593

Max Phase: Preclinical

Molecular Formula: C13H14N2O3S

Molecular Weight: 278.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(C)sc2C(N)=O)cc1OC

Standard InChI:  InChI=1S/C13H14N2O3S/c1-7-15-11(12(19-7)13(14)16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H2,14,16)

Standard InChI Key:  BPQBPTVJGWNCRJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.4844  -22.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832  -23.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913  -23.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009  -23.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981  -22.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895  -22.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756  -23.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293  -23.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221  -24.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130  -24.8405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895  -24.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871  -21.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935  -20.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043  -22.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135  -22.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964  -25.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259  -26.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738  -24.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356  -24.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  6 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289415

   4-(3,4-Dimethoxyphenyl)-2-methyl-1,3-thiazole-5-carboxamide

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: 278.33

Molecular Weight (Monoisotopic): 278.0725

AlogP: 2.23

#Rotatable Bonds: 4

Polar Surface Area: 74.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: 1.05

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.12

References

1. Liu CL, Li L, Li ZM..  (2004)  Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives.,  12  (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050]

Source

Source(1):

• Scientific Literature