N-(1-((2-chlorothiazol-5-yl)methyl)-3,5-dimethyl-1,3,5-triazinan-2-ylidene)nitramide

ID: ALA2269817

Cas Number: 136516-19-3

PubChem CID: 10892077

Max Phase: Preclinical

Molecular Formula: C9H13ClN6O2S

Molecular Weight: 304.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1

Standard InChI:  InChI=1S/C9H13ClN6O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7/h3H,4-6H2,1-2H3/b12-9+

Standard InChI Key:  NRPCZWUIOZTKHN-FMIVXFBMSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   18.9027  -25.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027  -26.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6080  -26.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3133  -26.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3133  -25.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6080  -24.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6080  -24.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3157  -23.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3202  -22.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0279  -24.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0222  -24.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6080  -27.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938  -24.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4275  -25.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7446  -24.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1041  -25.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3888  -25.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2053  -25.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170  -24.9886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
  3 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 16 19  1  0
M  CHG  2   8   1  10  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2269817

   (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide

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: 304.76

Molecular Weight (Monoisotopic): 304.0509

AlogP: 0.94

#Rotatable Bonds: 3

Polar Surface Area: 78.11

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.46

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.82

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