N-(4-(3-Aminophenyl)thiazol-2-yl)acetamide

ID: ALA4514092

Cas Number: 134812-30-9

PubChem CID: 6471763

Product Number: N709895, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H11N3OS

Molecular Weight: 233.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1nc(-c2cccc(N)c2)cs1

Standard InChI:  InChI=1S/C11H11N3OS/c1-7(15)13-11-14-10(6-16-11)8-3-2-4-9(12)5-8/h2-6H,12H2,1H3,(H,13,14,15)

Standard InChI Key:  UTECODUDYGFNTJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   16.9711   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7883   -7.7922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0427   -7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3797   -6.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7210   -7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9459   -6.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7767   -5.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   -5.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922   -6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5659   -7.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3422   -7.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8202   -6.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4268   -7.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2043   -7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2558   -8.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9608   -7.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514092

   N-[4-(3-Aminophenyl)-2-thiazolyl]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: 233.30

Molecular Weight (Monoisotopic): 233.0623

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.00

CX Basic pKa: 3.58

CX LogP: 1.76

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -2.13

References

1. Millet A, Plaisant M, Ronco C, Ronco C, Cerezo M, Abbe P, Jaune E, Cavazza E, Rocchi S, Benhida R..  (2016)  Discovery and Optimization of N-(4-(3-Aminophenyl)thiazol-2-yl)acetamide as a Novel Scaffold Active against Sensitive and Resistant Cancer Cells.,  59  (18): [PMID:27575313] [10.1021/acs.jmedchem.6b00547]

Source

Source(1):

• Scientific Literature