5-(2-methylbenzyl)thiazol-2-amine

ID: ALA4850988

Cas Number: 926246-11-9

PubChem CID: 16770159

Max Phase: Preclinical

Molecular Formula: C11H12N2S

Molecular Weight: 204.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Cc1cnc(N)s1

Standard InChI:  InChI=1S/C11H12N2S/c1-8-4-2-3-5-9(8)6-10-7-13-11(12)14-10/h2-5,7H,6H2,1H3,(H2,12,13)

Standard InChI Key:  HVBQNABRJKMLAU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   29.8852  -15.8527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.7065  -15.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9609  -15.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2938  -14.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6310  -15.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8537  -14.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2425  -15.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1861  -16.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4619  -15.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8510  -15.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0211  -16.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8073  -16.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4148  -16.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2931  -14.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4850988

   5-[(2-Methylphenyl)methyl]-1,3-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: 204.30

Molecular Weight (Monoisotopic): 204.0721

AlogP: 2.62

#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: 5.31

CX LogP: 3.23

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.82

Np Likeness Score: -1.48

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