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

ID: ALA2252733

PubChem CID: 11185647

Max Phase: Preclinical

Molecular Formula: C13H21N3O3S

Molecular Weight: 299.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H21N3O3S/c1-2-3-4-5-6-7-8-9-19-13(18)14-12(17)11-10-20-16-15-11/h10H,2-9H2,1H3,(H,14,17,18)

Standard InChI Key:  COTYNDPAMIZJDQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   10.0851   -6.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   -6.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526   -7.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922   -6.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003   -5.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1902   -7.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5604   -6.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3491   -6.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9286   -6.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5584   -7.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3471   -7.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5564   -8.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451   -8.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544   -9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3431   -9.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9226   -9.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7113   -9.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2908   -8.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0796   -8.8996    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252733

   nonyl 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: 299.40

Molecular Weight (Monoisotopic): 299.1304

AlogP: 3.16

#Rotatable Bonds: 9

Polar Surface Area: 81.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.59

CX Basic pKa: ┄

CX LogP: 3.95

CX LogD: 3.11

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -1.30

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