5-(4-(trifluoromethyl)benzyl)thiazol-2-amine

ID: ALA4847997

Cas Number: 923813-54-1

PubChem CID: 16228111

Max Phase: Preclinical

Molecular Formula: C11H9F3N2S

Molecular Weight: 258.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1

Standard InChI:  InChI=1S/C11H9F3N2S/c12-11(13,14)8-3-1-7(2-4-8)5-9-6-16-10(15)17-9/h1-4,6H,5H2,(H2,15,16)

Standard InChI Key:  QAXYHOZZNWVALP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   35.6221  -10.6276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.0402  -10.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8287  -10.8391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.5111   -8.8818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.3325   -8.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5910   -8.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9239   -7.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2610   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4796   -7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8684   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8161   -9.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0878   -8.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4811   -8.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6511   -9.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4374   -9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0449   -9.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2589   -9.7969    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 14  2  1  0
  2 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4847997

   5-(4-(Trifluoromethyl)benzyl)thiazol-2-amine

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: 258.27

Molecular Weight (Monoisotopic): 258.0439

AlogP: 3.33

#Rotatable Bonds: 2

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.32

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.90

Np Likeness Score: -1.49

References

1. Qi XL, Jo H, Wang XY, Ji TT, Lin HX, Park CS, Cui YM..  (2021)  Synthesis and BK channel-opening activity of 2-amino-1,3-thiazole derivatives.,  43  [PMID:33964448] [10.1016/j.bmcl.2021.128083]

2. Valverde, M A MA and 8 more authors.  1999-09-17  Acute activation of Maxi-K channels (hSlo) by estradiol binding to the beta subunit.  [PMID:10489376]

3. Gribkoff, V K VK and 29 more authors.  2001-04  Targeting acute ischemic stroke with a calcium-sensitive opener of maxi-K potassium channels.  [PMID:11283675]

Source

Source(1):

• Scientific Literature