Carbamic Acid,(1,2,3-Thiadiazole-4-ylcarbonyl)-,Tetradecyl Ester

ID: ALA2252737

PubChem CID: 11257202

Max Phase: Preclinical

Molecular Formula: C18H31N3O3S

Molecular Weight: 369.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCOC(=O)NC(=O)c1csnn1

Standard InChI:  InChI=1S/C18H31N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-18(23)19-17(22)16-15-25-21-20-16/h15H,2-14H2,1H3,(H,19,22,23)

Standard InChI Key:  OJVKGUZJUWLVFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    9.5816  -10.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3667  -11.5756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491  -12.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968  -10.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4774  -11.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6866  -12.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0569  -11.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456  -11.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4251  -10.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549  -12.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8436  -12.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0529  -13.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8416  -13.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0509  -14.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8396  -14.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191  -13.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2078  -14.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7873  -13.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5760  -13.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1555  -13.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9443  -13.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5238  -12.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3145  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5258  -11.7077    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  2  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 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
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252737

   tetradecyl N-(thiadiazole-4-carbonyl)carbamate

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: 369.53

Molecular Weight (Monoisotopic): 369.2086

AlogP: 5.11

#Rotatable Bonds: 14

Polar Surface Area: 81.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.59

CX Basic pKa: ┄

CX LogP: 6.18

CX LogD: 5.34

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -1.04

References

1. Li Z, Wu Z, Luo F..  (2005)  Synthesis and antifungal activities of alkyl N-(1,2,3-thiadiazole-4-carbonyl) carbamates and S-alkyl N-(1,2,3-thiadiazole-4-carbonyl) carbamothioates.,  53  (10): [PMID:15884810] [10.1021/jf0501746]

Source

Source(1):

• Scientific Literature