N,N-Diethyl-4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxamide

ID: ALA2289409

PubChem CID: 76309367

Max Phase: Preclinical

Molecular Formula: C17H22N2O3S

Molecular Weight: 334.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C17H22N2O3S/c1-6-19(7-2)17(20)16-15(18-11(3)23-16)12-8-9-13(21-4)14(10-12)22-5/h8-10H,6-7H2,1-5H3

Standard InChI Key:  WOFAKFSSIVGWHH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   18.2946   -7.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2934   -8.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0015   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7111   -8.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7083   -7.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9997   -7.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5858   -9.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8395   -8.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2922   -9.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7003  -10.1435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -9.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9973   -6.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7037   -6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4145   -7.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1237   -7.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1066  -10.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9361  -11.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8840  -10.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4796   -9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4909  -10.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0545   -9.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8319   -9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2683  -10.5647    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 21  1  0
 21 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289409

   4-(3,4-dimethoxyphenyl)-N,N-diethyl-2-methyl-1,3-thiazole-5-carboxamide

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: 334.44

Molecular Weight (Monoisotopic): 334.1351

AlogP: 3.62

#Rotatable Bonds: 6

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.01

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.40

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