4-[4-(3,4-Dimethoxyphenyl)-2-methylthiazole-5-carbonyl]morpholine

ID: ALA2289186

PubChem CID: 76334748

Max Phase: Preclinical

Molecular Formula: C17H20N2O4S

Molecular Weight: 348.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(C)sc2C(=O)N2CCOCC2)cc1OC

Standard InChI:  InChI=1S/C17H20N2O4S/c1-11-18-15(12-4-5-13(21-2)14(10-12)22-3)16(24-11)17(20)19-6-8-23-9-7-19/h4-5,10H,6-9H2,1-3H3

Standard InChI Key:  VXORCWWAYGASFR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   18.5876   -1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5865   -2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2945   -2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0042   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0014   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2927   -1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8788   -2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1326   -2.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5853   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9933   -3.6802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7928   -3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9968    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7075   -1.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4168   -1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3996   -4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2292   -4.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1770   -3.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7726   -2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7846   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5592   -4.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7338   -3.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1276   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3466   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  6 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 18 20  1  0
 18 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289186

   [4-(3,4-Dimethoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone

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: 348.42

Molecular Weight (Monoisotopic): 348.1144

AlogP: 2.61

#Rotatable Bonds: 4

Polar Surface Area: 60.89

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.00

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.56

References

1. Liu CL, Li L, Li ZM..  (2004)  Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives.,  12  (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050]

Source

Source(1):

• Scientific Literature