N-(2-heptyl-4-oxothiazolidin-3-yl)isonicotinamide

ID: ALA4863175

PubChem CID: 129903430

Max Phase: Preclinical

Molecular Formula: C16H23N3O2S

Molecular Weight: 321.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC1SCC(=O)N1NC(=O)c1ccncc1

Standard InChI:  InChI=1S/C16H23N3O2S/c1-2-3-4-5-6-7-15-19(14(20)12-22-15)18-16(21)13-8-10-17-11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,21)

Standard InChI Key:  RLXZFLIMGXAPGJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   25.9589   -5.5168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7839   -5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0408   -4.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3714   -4.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7064   -4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3702   -3.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2666   -6.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8257   -4.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4380   -5.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2231   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2654   -5.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8313   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6156   -5.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7889   -4.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1716   -3.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3897   -3.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9303   -6.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1097   -7.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7734   -7.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9528   -7.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6165   -8.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7959   -8.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  2  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863175

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.45

Molecular Weight (Monoisotopic): 321.1511

AlogP: 2.99

#Rotatable Bonds: 8

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.08

CX Basic pKa: 3.18

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -0.60

References

1. Trotsko N..  (2021)  Antitubercular properties of thiazolidin-4-ones - A review.,  215  [PMID:33588179] [10.1016/j.ejmech.2021.113266]

Source

Source(1):

• Scientific Literature