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

ID: ALA4856082

Cas Number: 937628-90-5

PubChem CID: 16778513

Max Phase: Preclinical

Molecular Formula: C11H9F3N2S

Molecular Weight: 258.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Cc2ccccc2C(F)(F)F)s1

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

Standard InChI Key:  UZIZCLHOAYKJFQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   18.4446   -8.5723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2370   -8.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6585   -7.7807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8206   -9.9013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6378   -9.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8922   -9.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2292   -8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5705   -9.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7932   -8.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1861   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1174  -10.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4097   -9.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8030   -9.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9730  -10.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7551  -10.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585  -10.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8489   -7.8193    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
 12  2  1  0
  2 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856082

   5-(2-(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: 5.30

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.90

Np Likeness Score: -1.57

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