N-(1H-imidazol-2-yl)thiazole-2-carboxamide

ID: ALA4094090

PubChem CID: 21514364

Max Phase: Preclinical

Molecular Formula: C7H6N4OS

Molecular Weight: 194.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ncc[nH]1)c1nccs1

Standard InChI:  InChI=1S/C7H6N4OS/c12-5(6-8-3-4-13-6)11-7-9-1-2-10-7/h1-4H,(H2,9,10,11,12)

Standard InChI Key:  UYJMJDSLHOPTJA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   16.9748   -9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6831   -9.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6844  -10.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3902   -9.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0986   -9.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1879  -10.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9875  -10.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3950  -10.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8472   -9.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8865   -8.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0869   -8.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6794   -9.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2272   -9.7455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4094090

   N-(1H-imidazol-2-yl)-1,3-thiazole-2-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: 194.22

Molecular Weight (Monoisotopic): 194.0262

AlogP: 1.12

#Rotatable Bonds: 2

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.06

CX Basic pKa: 3.63

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -1.63

References

1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH..  (2017)  Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms.,  27  (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063]

Source

Source(1):

• Scientific Literature