1-(2-phenyl-5-(p-tolylamino)-1,3,4-thiadiazol-3(2H)-yl)-2-(m-tolyloxy)ethanone

ID: ALA2288308

Chembl Id: CHEMBL2288308

PubChem CID: 136224128

Max Phase: Preclinical

Molecular Formula: C24H23N3O2S

Molecular Weight: 417.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC2=NN(C(=O)COc3cccc(C)c3)C(c3ccccc3)S2)cc1

Standard InChI:  InChI=1S/C24H23N3O2S/c1-17-11-13-20(14-12-17)25-24-26-27(23(30-24)19-8-4-3-5-9-19)22(28)16-29-21-10-6-7-18(2)15-21/h3-15,23H,16H2,1-2H3,(H,25,26)

Standard InChI Key:  RYSUEJOYQOHICV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288308

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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: 417.53

Molecular Weight (Monoisotopic): 417.1511

AlogP: 5.34

#Rotatable Bonds: 5

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa:

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.41

References

1. KHAN MH, BANO Q, GIRI S, NIZAMUDDIN.  (1994)  Biological Activity of Some 2-Arylamino-4-aryloxyacetyl-2-1, 3, 4-thiadiazolidine Derivatives,  19  (4): [10.1584/jpestics.19.4_305]

Source

Source(1):

• Scientific Literature