2-(4-chlorophenoxy)-1-(2,2-dimethyl-5-(phenylamino)-1,3,4-thiadiazol-3(2H)-yl)ethanone

ID: ALA2288306

Chembl Id: CHEMBL2288306

PubChem CID: 136240213

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O2S

Molecular Weight: 375.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)SC(Nc2ccccc2)=NN1C(=O)COc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H18ClN3O2S/c1-18(2)22(16(23)12-24-15-10-8-13(19)9-11-15)21-17(25-18)20-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,21)

Standard InChI Key:  MKCMZYJUSXAXSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288306

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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: 375.88

Molecular Weight (Monoisotopic): 375.0808

AlogP: 4.41

#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: 4.46

CX LogD: 4.46

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -1.26

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