3,4,5-triethoxy-N-(thiazol-2-yl)benzamide

ID: ALA4520139

PubChem CID: 718089

Max Phase: Preclinical

Molecular Formula: C16H20N2O4S

Molecular Weight: 336.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc(C(=O)Nc2nccs2)cc(OCC)c1OCC

Standard InChI:  InChI=1S/C16H20N2O4S/c1-4-20-12-9-11(15(19)18-16-17-7-8-23-16)10-13(21-5-2)14(12)22-6-3/h7-10H,4-6H2,1-3H3,(H,17,18,19)

Standard InChI Key:  QLFXBYDOOGCSGL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.7829   -3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7817   -4.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4898   -5.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1994   -4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1966   -3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4880   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9028   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6120   -3.8335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8997   -2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3182   -3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0634   -3.7547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.6079   -3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1967   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3980   -2.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4896   -5.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7818   -6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7816   -7.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0737   -5.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3663   -4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6583   -5.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0751   -3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0749   -2.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3671   -2.2084    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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520139

   3,4,5-triethoxy-N-(1,3-thiazol-2-yl)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: 336.41

Molecular Weight (Monoisotopic): 336.1144

AlogP: 3.59

#Rotatable Bonds: 8

Polar Surface Area: 69.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.41

CX Basic pKa: ┄

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.52

References

1. Zhao C, Huang D, Li R, Xu Y, Su S, Gu Q, Xu J..  (2019)  Identifying Novel Anti-Osteoporosis Leads with a Chemotype-Assembly Approach.,  62  (12): [PMID:31125222] [10.1021/acs.jmedchem.9b00517]

Source

Source(1):

• Scientific Literature