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

ID: ALA2252730

PubChem CID: 11207613

Max Phase: Preclinical

Molecular Formula: C10H15N3O3S

Molecular Weight: 257.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H15N3O3S/c1-2-3-4-5-6-16-10(15)11-9(14)8-7-17-13-12-8/h7H,2-6H2,1H3,(H,11,14,15)

Standard InChI Key:  FZIFRWXZEYVCBV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   22.5246   -0.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3096   -1.7858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9921   -2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6316   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3398   -0.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4204   -1.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6296   -2.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9999   -1.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7886   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3681   -0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9979   -2.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7866   -2.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9958   -3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7846   -3.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9938   -4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7826   -4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3621   -4.0090    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252730

   hexyl 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: 257.31

Molecular Weight (Monoisotopic): 257.0834

AlogP: 1.98

#Rotatable Bonds: 6

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: 2.62

CX LogD: 1.78

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.53

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