N-[5-n-butyl-4-(4-hydroxyphenyl)thiazol-2-yl]-3,4-dihydroxybenzamide

ID: ALA4462954

PubChem CID: 57991622

Max Phase: Preclinical

Molecular Formula: C20H20N2O4S

Molecular Weight: 384.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1sc(NC(=O)c2ccc(O)c(O)c2)nc1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C20H20N2O4S/c1-2-3-4-17-18(12-5-8-14(23)9-6-12)21-20(27-17)22-19(26)13-7-10-15(24)16(25)11-13/h5-11,23-25H,2-4H2,1H3,(H,21,22,26)

Standard InChI Key:  IWWPUAFCSVFQEX-UHFFFAOYSA-N

Molfile:  

 
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  123.5431  -16.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  119.7372  -17.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4462954

   N-[5-n-butyl-4-(4-hydroxy-phenyl)-thiazol-2-yl]-3,4-dihydroxy-benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 384.46

Molecular Weight (Monoisotopic): 384.1144

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: ┄

CX LogP: 5.51

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.81

References

1.  (2014)  2,4,5-trisubstituted thiazole compounds,preparation methods,pharmaceutical compositions and medical uses thereof, 

2.  (2016)  2,4,5-trisubstituted thiazole compounds,preparation methods,pharmaceutical compositions and medical uses thereof, 

Source

Source(1):

• Patent Bioactivity Data