N-(2-Chloro-5-thiazolylmethyl)-N'-cyano-N-methylacetamidine

ID: ALA2269820

PubChem CID: 9837492

Max Phase: Preclinical

Molecular Formula: C8H9ClN4S

Molecular Weight: 228.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\C#N)N(C)Cc1cnc(Cl)s1

Standard InChI:  InChI=1S/C8H9ClN4S/c1-6(12-5-10)13(2)4-7-3-11-8(9)14-7/h3H,4H2,1-2H3/b12-6+

Standard InChI Key:  RKFXZRRJPRUWET-WUXMJOGZSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   25.1843  -20.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8921  -20.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5998  -20.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8921  -19.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5998  -18.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3015  -18.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1843  -21.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4766  -20.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7131  -20.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0264  -19.8910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3903  -20.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6816  -21.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4978  -21.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6014  -20.1909    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  3  0
  1  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269820

   N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 228.71

Molecular Weight (Monoisotopic): 228.0236

AlogP: 2.13

#Rotatable Bonds: 2

Polar Surface Area: 52.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.93

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.44

Np Likeness Score: -1.89

References

1. Zhang A, Kayser H, Maienfisch P, Casida JE..  (2000)  Insect nicotinic acetylcholine receptor: conserved neonicotinoid specificity of [(3)H]imidacloprid binding site.,  75  (3): [PMID:10936213] [10.1046/j.1471-4159.2000.751294.x]

Source

Source(1):

• Scientific Literature