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

ID: ALA2288303

Chembl Id: CHEMBL2288303

PubChem CID: 136249309

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O2S

Molecular Weight: 389.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(OCC(=O)N2N=C(Nc3ccc(Cl)cc3)SC2(C)C)c1

Standard InChI:  InChI=1S/C19H20ClN3O2S/c1-13-5-4-6-16(11-13)25-12-17(24)23-19(2,3)26-18(22-23)21-15-9-7-14(20)8-10-15/h4-11H,12H2,1-3H3,(H,21,22)

Standard InChI Key:  PWRUIGSHCYJADX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288303

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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: 389.91

Molecular Weight (Monoisotopic): 389.0965

AlogP: 4.72

#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: 4.97

CX LogD: 4.97

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.45

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