2-(2,6-Dichlorophenyl)-3-(2-(piperidin-1-yl)ethyl)thiazolidin-4-one

ID: ALA2386039

Chembl Id: CHEMBL2386039

PubChem CID: 71696996

Max Phase: Preclinical

Molecular Formula: C16H20Cl2N2OS

Molecular Weight: 359.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CSC(c2c(Cl)cccc2Cl)N1CCN1CCCCC1

Standard InChI:  InChI=1S/C16H20Cl2N2OS/c17-12-5-4-6-13(18)15(12)16-20(14(21)11-22-16)10-9-19-7-2-1-3-8-19/h4-6,16H,1-3,7-11H2

Standard InChI Key:  NAAUCTMXPMHSCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2386039

   2-(2,6-Dichlorophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one

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: 359.32

Molecular Weight (Monoisotopic): 358.0673

AlogP: 4.05

#Rotatable Bonds: 4

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.03

CX LogP: 3.60

CX LogD: 2.88

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.26

References

1. Kunzler A, Neuenfeldt PD, das Neves AM, Pereira CM, Marques GH, Nascente PS, Fernandes MH, Hübner SO, Cunico W..  (2013)  Synthesis, antifungal and cytotoxic activities of 2-aryl-3-((piperidin-1-yl)ethyl)thiazolidinones.,  64  [PMID:23644190] [10.1016/j.ejmech.2013.03.030]

Source

Source(1):

• Scientific Literature