N-(5-ethylthiazol-2-yl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

ID: ALA2252685

PubChem CID: 44127923

Max Phase: Preclinical

Molecular Formula: C9H10N4OS2

Molecular Weight: 254.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cnc(NC(=O)c2snnc2C)s1

Standard InChI:  InChI=1S/C9H10N4OS2/c1-3-6-4-10-9(15-6)11-8(14)7-5(2)12-13-16-7/h4H,3H2,1-2H3,(H,10,11,14)

Standard InChI Key:  DTTUDQUPIKKEQO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   12.4642   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1719   -9.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7565   -9.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4642  -10.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6664   -8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670   -8.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584   -8.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0053   -9.5468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8796   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9696  -10.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7689  -10.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1776   -9.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6307   -9.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721   -7.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1013  -11.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210  -12.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
  5 14  1  0
 11 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252685

   N-(5-ethyl-1,3-thiazol-2-yl)-4-methylthiadiazole-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: 254.34

Molecular Weight (Monoisotopic): 254.0296

AlogP: 2.12

#Rotatable Bonds: 3

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: 0.42

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.91

Np Likeness Score: -3.14

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