N-(4-acetyl-5-(pyridin-4-yl)-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

ID: ALA4294466

Cas Number: 62236-04-8

PubChem CID: 12324987

Max Phase: Preclinical

Molecular Formula: C11H12N4O2S

Molecular Weight: 264.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC1=NN(C(C)=O)C(c2ccncc2)S1

Standard InChI:  InChI=1S/C11H12N4O2S/c1-7(16)13-11-14-15(8(2)17)10(18-11)9-3-5-12-6-4-9/h3-6,10H,1-2H3,(H,13,14,16)

Standard InChI Key:  ZCXPVLSZPSTSRE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   14.6599   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3267   -4.9277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9915   -4.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7426   -3.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9263   -3.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7670   -4.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3779   -4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1534   -4.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2133   -3.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492   -3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7852   -2.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361   -3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8820   -4.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2805   -4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5013   -4.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3225   -5.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9289   -5.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7058   -5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4294466

   N-(4-Acetyl-5-(pyridin-4-yl)-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

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: 264.31

Molecular Weight (Monoisotopic): 264.0681

AlogP: 1.08

#Rotatable Bonds: 1

Polar Surface Area: 74.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: 4.99

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -1.37

References

1. Talapatra SK, Tham CL, Guglielmi P, Cirilli R, Chandrasekaran B, Karpoormath R, Carradori S, Kozielski F..  (2018)  Crystal structure of the Eg5 - K858 complex and implications for structure-based design of thiadiazole-containing inhibitors.,  156  [PMID:30031975] [10.1016/j.ejmech.2018.07.006]

Source

Source(1):

• Scientific Literature