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

ID: ALA4294672

PubChem CID: 145994060

Max Phase: Preclinical

Molecular Formula: C10H17N3O2S

Molecular Weight: 243.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(CC)SC(NC(C)=O)=NN1C(C)=O

Standard InChI:  InChI=1S/C10H17N3O2S/c1-5-10(6-2)13(8(4)15)12-9(16-10)11-7(3)14/h5-6H2,1-4H3,(H,11,12,14)

Standard InChI Key:  WSLDUSCDNPSPRD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   13.1089  -20.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7486  -20.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9886  -19.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4104  -20.6483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0753  -20.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8264  -19.3919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101  -19.3905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8508  -20.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617  -19.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2372  -20.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2971  -19.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5329  -18.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689  -17.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7198  -18.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2306  -21.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3488  -20.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 15  1  1  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4294672

   ---

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: 243.33

Molecular Weight (Monoisotopic): 243.1041

AlogP: 1.51

#Rotatable Bonds: 2

Polar Surface Area: 61.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: ┄

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -0.99

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