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

ID: ALA4872756

PubChem CID: 129903431

Max Phase: Preclinical

Molecular Formula: C18H27N3O2S

Molecular Weight: 349.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC1SCC(=O)N1NC(=O)c1ccncc1

Standard InChI:  InChI=1S/C18H27N3O2S/c1-2-3-4-5-6-7-8-9-17-21(16(22)14-24-17)20-18(23)15-10-12-19-13-11-15/h10-13,17H,2-9,14H2,1H3,(H,20,23)

Standard InChI Key:  SSYKHJPAJSURGM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   28.3003   -5.7043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.1253   -5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822   -4.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7128   -4.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0478   -4.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7116   -3.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6080   -6.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1671   -4.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7794   -5.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5644   -4.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6068   -6.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1726   -5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9569   -5.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1303   -4.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5129   -3.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7310   -4.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2717   -7.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4511   -7.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1147   -7.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2942   -8.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9579   -8.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1373   -8.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8009   -9.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9803   -9.7251    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
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872756

   ---

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: 349.50

Molecular Weight (Monoisotopic): 349.1824

AlogP: 3.77

#Rotatable Bonds: 10

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: 3.38

CX LogD: 3.37

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -0.55

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