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

ID: ALA2252732

PubChem CID: 11173667

Max Phase: Preclinical

Molecular Formula: C12H19N3O3S

Molecular Weight: 285.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H19N3O3S/c1-2-3-4-5-6-7-8-18-12(17)13-11(16)10-9-19-15-14-10/h9H,2-8H2,1H3,(H,13,16,17)

Standard InChI Key:  KGHIUTZJONWSJJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2405   -6.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -7.1677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -7.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -6.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -8.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -6.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -6.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -6.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137   -7.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -7.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -8.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -8.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -9.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985   -9.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780   -9.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667   -9.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.0284    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252732

   octyl 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: 285.37

Molecular Weight (Monoisotopic): 285.1147

AlogP: 2.77

#Rotatable Bonds: 8

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: 3.51

CX LogD: 2.67

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.37

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