1-Methyl-5-(3-methyl-[1,2,4]thiadiazol-5-yl)-1,2,3,6-tetrahydro-pyridine

ID: ALA304873

PubChem CID: 14763504

Max Phase: Preclinical

Molecular Formula: C9H13N3S

Molecular Weight: 195.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nsc(C2=CCCN(C)C2)n1

Standard InChI:  InChI=1S/C9H13N3S/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3

Standard InChI Key:  CMKCEMCPMOKOOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6292   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    0.1083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -2.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  4  1  0
  6  2  1  0
  7  3  1  0
  8  7  1  0
  9  3  2  0
 10  9  1  0
 11 10  1  0
 12  8  1  0
 13  6  1  0
  5  6  2  0
  8 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA304873

   3-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-thiadiazole

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: 195.29

Molecular Weight (Monoisotopic): 195.0830

AlogP: 1.57

#Rotatable Bonds: 1

Polar Surface Area: 29.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.27

CX LogP: 1.61

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.68

Np Likeness Score: -0.75

References

1. MacLeod AM, Baker R, Freedman SB, Patel S, Merchant KJ, Roe M, Saunders J..  (1990)  Synthesis and muscarinic activities of 1,2,4-thiadiazoles.,  33  (7): [PMID:2362286] [10.1021/jm00169a041]

2. Suzuki J, Okamura D, Gushikawa T, Hirai K, Ando T.  (2011)  Synthesis and insecticidal activity of 1,2,4-oxadiazole and 1,2,4-thiadiazole derivatives,  36  (3): [10.1584/jpestics.G11-28]

Source

Source(1):

• Scientific Literature