4-(dimethylamino)-2-(3,4-dimethylphenylamino)thiazole-5-carbonitrile

ID: ALA4527529

PubChem CID: 155545312

Max Phase: Preclinical

Molecular Formula: C14H16N4S

Molecular Weight: 272.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2nc(N(C)C)c(C#N)s2)cc1C

Standard InChI:  InChI=1S/C14H16N4S/c1-9-5-6-11(7-10(9)2)16-14-17-13(18(3)4)12(8-15)19-14/h5-7H,1-4H3,(H,16,17)

Standard InChI Key:  KJTTXSPKHPZRCY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   26.1858   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1847   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8927   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6024   -3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5996   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8910   -2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4767   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8925   -4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3057   -2.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0150   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1026   -3.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9026   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3085   -2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7594   -2.2596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.2378   -4.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7599   -4.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0508   -4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1188   -2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9312   -2.6849    0.0000 N   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
  2  7  1  0
  3  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 18 19  3  0
 13 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527529

   ---

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: 272.38

Molecular Weight (Monoisotopic): 272.1096

AlogP: 3.44

#Rotatable Bonds: 3

Polar Surface Area: 51.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.74

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.97

References

1. Pathania S, Narang RK, Rawal RK..  (2019)  Role of sulphur-heterocycles in medicinal chemistry: An update.,  180  [PMID:31330449] [10.1016/j.ejmech.2019.07.043]

Source

Source(1):

• Scientific Literature