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

ID: ALA2288301

Chembl Id: CHEMBL2288301

PubChem CID: 136240212

Max Phase: Preclinical

Molecular Formula: C20H23N3O2S

Molecular Weight: 369.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H23N3O2S/c1-14-8-10-16(11-9-14)21-19-22-23(20(3,4)26-19)18(24)13-25-17-7-5-6-15(2)12-17/h5-12H,13H2,1-4H3,(H,21,22)

Standard InChI Key:  QLFFGAQWPUGEIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288301

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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: 369.49

Molecular Weight (Monoisotopic): 369.1511

AlogP: 4.38

#Rotatable Bonds: 4

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.62

CX Basic pKa:

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.87

Np Likeness Score: -1.30

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