6-Methyl-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-imidazo[2,1-b]thiazole-5-carboxylic acid pyridin-2-ylamide

ID: ALA2289771

PubChem CID: 50878415

Max Phase: Preclinical

Molecular Formula: C12H12N4O3S

Molecular Weight: 292.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2n(c1C(=O)Nc1ccccn1)CCS2(=O)=O

Standard InChI:  InChI=1S/C12H12N4O3S/c1-8-10(11(17)15-9-4-2-3-5-13-9)16-6-7-20(18,19)12(16)14-8/h2-5H,6-7H2,1H3,(H,13,15,17)

Standard InChI Key:  ATAVNYMORCRVJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.8390   -4.7906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -5.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -5.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914   -4.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669   -3.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3933   -4.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087   -4.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4597   -3.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7248   -4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575   -2.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486   -1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587   -1.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  1  7  1  0
  6  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289771

   6-methyl-1,1-dioxo-N-pyridin-2-yl-2,3-dihydroimidazo[2,1-b][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: 292.32

Molecular Weight (Monoisotopic): 292.0630

AlogP: 0.63

#Rotatable Bonds: 2

Polar Surface Area: 93.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.94

CX Basic pKa: 2.66

CX LogP: 0.10

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.67

References

1. Andreani A, Rambaldi M, Locatelli A..  (1995)  Synthesis and fungicide activity of 2,3-dihydroimidazo [2,1-b]thiazole-5-carboxamides.,  70  (4): [PMID:8765698] [10.1016/0031-6865(95)00038-0]

Source

Source(1):

• Scientific Literature