2-(4-methyl-1,2,3-thiadiazol-5-yl)-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole

ID: ALA2252701

PubChem CID: 44128021

Max Phase: Preclinical

Molecular Formula: C10H8N4OS2

Molecular Weight: 264.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(-c3snnc3C)o2)s1

Standard InChI:  InChI=1S/C10H8N4OS2/c1-5-3-4-7(16-5)9-12-13-10(15-9)8-6(2)11-14-17-8/h3-4H,1-2H3

Standard InChI Key:  RIQMDFBJSBTLMT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   29.0505  -22.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2668  -22.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6143  -21.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9406  -22.3970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1722  -23.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9891  -23.2025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.6339  -21.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7012  -22.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3750  -22.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1433  -21.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3264  -21.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1466  -22.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3783  -23.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.1952  -23.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4684  -22.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8203  -22.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6576  -23.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  9 12  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252701

   2-(4-Methylthiadiazol-5-yl)-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole

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: 264.34

Molecular Weight (Monoisotopic): 264.0140

AlogP: 2.93

#Rotatable Bonds: 2

Polar Surface Area: 64.70

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -1.98

References

1. Fan Z, Shi Z, Zhang H, Liu X, Bao L, Ma L, Zuo X, Zheng Q, Mi N..  (2009)  Synthesis and biological activity evaluation of 1,2,3-thiadiazole derivatives as potential elicitors with highly systemic acquired resistance.,  57  (10): [PMID:21314199] [10.1021/jf8031364]

Source

Source(1):

• Scientific Literature