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

ID: ALA2252729

PubChem CID: 11459175

Max Phase: Preclinical

Molecular Formula: C9H13N3O3S

Molecular Weight: 243.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCOC(=O)NC(=O)c1csnn1

Standard InChI:  InChI=1S/C9H13N3O3S/c1-6(2)3-4-15-9(14)10-8(13)7-5-16-12-11-7/h5-6H,3-4H2,1-2H3,(H,10,13,14)

Standard InChI Key:  LWWDJBJGRHXWSZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   15.7890   -1.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5740   -2.4132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2565   -2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8960   -2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6041   -1.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6847   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8940   -3.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2642   -1.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0530   -2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6325   -1.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2622   -2.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0510   -3.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2602   -3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0490   -4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2582   -4.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6284   -3.6326    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
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252729

   3-methylbutyl 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: 243.29

Molecular Weight (Monoisotopic): 243.0678

AlogP: 1.45

#Rotatable Bonds: 4

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: 2.02

CX LogD: 1.18

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.87

Np Likeness Score: -1.70

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