N-(5-acetyl-4-methylthiazol-2-yl)-2,6-dimethoxybenzamide

ID: ALA4537009

PubChem CID: 903360

Max Phase: Preclinical

Molecular Formula: C15H16N2O4S

Molecular Weight: 320.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(OC)c1C(=O)Nc1nc(C)c(C(C)=O)s1

Standard InChI:  InChI=1S/C15H16N2O4S/c1-8-13(9(2)18)22-15(16-8)17-14(19)12-10(20-3)6-5-7-11(12)21-4/h5-7H,1-4H3,(H,16,17,19)

Standard InChI Key:  ZVVUJNHEXJLCTH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.0651  -10.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640  -11.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720  -12.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817  -11.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788  -10.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702  -10.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943  -10.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -9.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004  -10.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475  -10.6802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920  -10.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -9.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -9.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102   -8.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7051  -10.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403  -10.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1829   -9.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900  -11.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913  -12.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -9.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -9.1395    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
 13 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
  4 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537009

   N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2,6-dimethoxybenzamide

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: 320.37

Molecular Weight (Monoisotopic): 320.0831

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 77.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.46

CX Basic pKa: ┄

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.60

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