N-(biphenyl-2-yl)-2,4-dimethylthiazole-5-carboxamide

ID: ALA2272360

PubChem CID: 47004458

Max Phase: Preclinical

Molecular Formula: C18H16N2OS

Molecular Weight: 308.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)s1

Standard InChI:  InChI=1S/C18H16N2OS/c1-12-17(22-13(2)19-12)18(21)20-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,20,21)

Standard InChI Key:  OHRLZOGNBHUCBO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   37.0322   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0311   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7391   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4488   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4459   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7373   -0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7408   -3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0313   -3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0308   -4.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7389   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4491   -4.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4462   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3230   -2.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6156   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9077   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6163   -1.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1397   -2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6498   -2.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1203   -3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9008   -3.0964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.9008   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8563   -4.1109    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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  1  0
 17 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272360

   2,4-dimethyl-N-(2-phenylphenyl)-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: 308.41

Molecular Weight (Monoisotopic): 308.0983

AlogP: 4.68

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.59

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.82

References

1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y.  (2011)  Structure-activity relationship of carboxin-related carboxamides as fungicide,  36  (3): [10.1584/jpestics.G10-70]

Source

Source(1):

• Scientific Literature