N-(5-(4-bromobenzyl)thiazol-2-yl)acetamide

ID: ALA4865627

PubChem CID: 726210

Max Phase: Preclinical

Molecular Formula: C12H11BrN2OS

Molecular Weight: 311.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1

Standard InChI:  InChI=1S/C12H11BrN2OS/c1-8(16)15-12-14-7-11(17-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,15,16)

Standard InChI Key:  NOLAWCBZHRJCEK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.7587  -31.2720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800  -31.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385  -30.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714  -30.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085  -30.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271  -30.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159  -30.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637  -31.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353  -30.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286  -31.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986  -31.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849  -32.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924  -31.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882  -32.4341    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8764  -31.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567  -32.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088  -31.1059    0.0000 O   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
 11 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4865627

   N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide

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: 311.20

Molecular Weight (Monoisotopic): 309.9775

AlogP: 3.45

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.09

CX Basic pKa: 0.23

CX LogP: 3.55

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.94

Np Likeness Score: -1.92

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