1-(5-(4-methoxyphenylamino)-2,2-dimethyl-1,3,4-thiadiazol-3(2H)-yl)-2-(m-tolyloxy)ethanone

ID: ALA2288314

Chembl Id: CHEMBL2288314

PubChem CID: 136245005

Max Phase: Preclinical

Molecular Formula: C20H23N3O3S

Molecular Weight: 385.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC2=NN(C(=O)COc3cccc(C)c3)C(C)(C)S2)cc1

Standard InChI:  InChI=1S/C20H23N3O3S/c1-14-6-5-7-17(12-14)26-13-18(24)23-20(2,3)27-19(22-23)21-15-8-10-16(25-4)11-9-15/h5-12H,13H2,1-4H3,(H,21,22)

Standard InChI Key:  GYRJWHPTPQSWHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288314

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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: 385.49

Molecular Weight (Monoisotopic): 385.1460

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 63.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.62

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: -1.19

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