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

ID: ALA2289506

PubChem CID: 76323956

Max Phase: Preclinical

Molecular Formula: C11H14ClN3O3S

Molecular Weight: 303.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1c(Cl)nc2n1CCS2(=O)=O)N1CCCCC1

Standard InChI:  InChI=1S/C11H14ClN3O3S/c12-9-8(10(16)14-4-2-1-3-5-14)15-6-7-19(17,18)11(15)13-9/h1-7H2

Standard InChI Key:  KSYQTIPTVDHBKN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.5727  -16.0414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385  -16.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019  -16.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366  -14.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251  -15.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005  -15.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269  -16.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423  -15.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933  -14.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585  -15.5248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4844  -14.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912  -13.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686  -13.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053  -14.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089  -14.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040  -13.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892  -13.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792  -13.1370    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:

   

   ALA2289506

   (6-Chloro-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: 303.77

Molecular Weight (Monoisotopic): 303.0444

AlogP: 0.95

#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: 0.48

CX LogD: 0.48

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.27

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