1-(2-(4-Butylphenyl)-4-methylthiazol-5-yl)ethanone

ID: ALA1798026

PubChem CID: 56683436

Max Phase: Preclinical

Molecular Formula: C16H19NOS

Molecular Weight: 273.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(-c2nc(C)c(C(C)=O)s2)cc1

Standard InChI:  InChI=1S/C16H19NOS/c1-4-5-6-13-7-9-14(10-8-13)16-17-11(2)15(19-16)12(3)18/h7-10H,4-6H2,1-3H3

Standard InChI Key:  PZLAEDBOESDYLQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.2461  -21.3243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902  -20.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614  -20.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089  -21.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862  -21.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743  -19.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862  -22.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760  -19.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962  -19.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372  -19.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760  -23.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773  -23.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069  -23.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135  -23.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042  -24.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042  -25.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947  -25.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788  -25.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640  -25.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  5  1  1  0
  3  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13  7  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1798026

   1-[2-(4-Butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone

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: 273.40

Molecular Weight (Monoisotopic): 273.1187

AlogP: 4.66

#Rotatable Bonds: 5

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.05

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.40

References

1. Mayhoub AS, Khaliq M, Botting C, Li Z, Kuhn RJ, Cushman M..  (2011)  An investigation of phenylthiazole antiflaviviral agents.,  19  (12): [PMID:21612931] [10.1016/j.bmc.2011.04.041]

Source

Source(1):

• Scientific Literature