(6-Methyl-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-imidazo[2,1-b]thiazol-5-yl)-piperidin-1-yl-methanone

ID: ALA2289770

PubChem CID: 45028235

Max Phase: Preclinical

Molecular Formula: C12H17N3O3S

Molecular Weight: 283.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2n(c1C(=O)N1CCCCC1)CCS2(=O)=O

Standard InChI:  InChI=1S/C12H17N3O3S/c1-9-10(11(16)14-5-3-2-4-6-14)15-7-8-19(17,18)12(15)13-9/h2-8H2,1H3

Standard InChI Key:  FUUIWXFRVCNAFR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.2498   -3.8248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6157   -4.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791   -4.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3137   -2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8022   -3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0366   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041   -3.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3195   -3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8705   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1356   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1615   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9683   -1.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6457   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4789   -2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2826   -2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5777   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0628   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2528   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  1  7  1  0
  6  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289770

   (6-Methyl-1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)-piperidin-1-ylmethanone

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: 283.35

Molecular Weight (Monoisotopic): 283.0991

AlogP: 0.60

#Rotatable Bonds: 1

Polar Surface Area: 72.27

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.22

CX LogD: -0.22

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -1.25

References

1. Andreani A, Rambaldi M, Locatelli A..  (1995)  Synthesis and fungicide activity of 2,3-dihydroimidazo [2,1-b]thiazole-5-carboxamides.,  70  (4): [PMID:8765698] [10.1016/0031-6865(95)00038-0]

Source

Source(1):

• Scientific Literature