4-(piperidin-1-yl)-1,2,5-thiadiazol-3-yl 4-ethynylpiperidine-1-carboxylate

ID: ALA4104095

PubChem CID: 132116679

Max Phase: Preclinical

Molecular Formula: C15H20N4O2S

Molecular Weight: 320.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CC1CCN(C(=O)Oc2nsnc2N2CCCCC2)CC1

Standard InChI:  InChI=1S/C15H20N4O2S/c1-2-12-6-10-19(11-7-12)15(20)21-14-13(16-22-17-14)18-8-4-3-5-9-18/h1,12H,3-11H2

Standard InChI Key:  VAEZZLHMRMPXQR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   12.4642   -8.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2814   -8.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5358   -7.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728   -7.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2141   -7.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693   -9.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2382   -9.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4397  -10.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8709   -9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4849   -9.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830   -8.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660   -8.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416   -9.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7734   -8.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244   -9.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5002  -10.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8893  -11.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7072  -11.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1360  -10.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4623  -11.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346  -12.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2  6  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4104095

   ---

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: 320.42

Molecular Weight (Monoisotopic): 320.1307

AlogP: 2.37

#Rotatable Bonds: 2

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.21

References

1.  (2016)  7  (9): [10.1039/C6MD00231E]

Source

Source(1):

• Scientific Literature