5-(3-(trifluoromethyl)benzyl)thiazol-2-amine

ID: ALA4856944

Cas Number: 300819-51-6

PubChem CID: 692067

Max Phase: Preclinical

Molecular Formula: C11H9F3N2S

Molecular Weight: 258.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1

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

Standard InChI Key:  PABVEFOBZBIMQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   26.7486   -9.8187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9632   -9.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1691   -9.2345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.7808   -9.4720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.6022   -9.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8565   -8.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1894   -8.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5266   -8.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7451   -8.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1381   -8.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0817  -10.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3575   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7467   -9.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9167  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7029  -10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3104   -9.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7955   -8.2259    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
 13  2  1  0
  2 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856944

   5-(3-Trifluoromethyl-benzyl)-thiazol-2-ylamine

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: -1.72

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