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

ID: ALA2252734

PubChem CID: 11404216

Max Phase: Preclinical

Molecular Formula: C14H23N3O3S

Molecular Weight: 313.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H23N3O3S/c1-2-3-4-5-6-7-8-9-10-20-14(19)15-13(18)12-11-21-17-16-12/h11H,2-10H2,1H3,(H,15,18,19)

Standard InChI Key:  JFSGDKADZWDPMP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   19.7603   -5.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5433   -6.6903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2322   -7.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8779   -6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5832   -5.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6741   -6.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8854   -7.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2592   -6.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0554   -6.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6404   -5.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2667   -7.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0629   -7.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2742   -8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0704   -8.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2817   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0779   -9.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6630   -8.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4592   -9.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0442   -8.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8405   -8.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4256   -8.2028    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252734

   decyl 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: 313.42

Molecular Weight (Monoisotopic): 313.1460

AlogP: 3.55

#Rotatable Bonds: 10

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: 4.40

CX LogD: 3.56

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.24

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