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

ID: ALA2252731

PubChem CID: 11161575

Max Phase: Preclinical

Molecular Formula: C11H17N3O3S

Molecular Weight: 271.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H17N3O3S/c1-2-3-4-5-6-7-17-11(16)12-10(15)9-8-18-14-13-9/h8H,2-7H2,1H3,(H,12,15,16)

Standard InChI Key:  YLVAEERNAKBQBJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   32.3350   -1.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1201   -2.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.8025   -2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4421   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1502   -1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2308   -2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4401   -2.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8103   -1.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5990   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1785   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8083   -2.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5970   -2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8063   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5950   -3.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8043   -4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5930   -4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1725   -4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9612   -4.4373    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252731

   heptyl 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: 271.34

Molecular Weight (Monoisotopic): 271.0991

AlogP: 2.37

#Rotatable Bonds: 7

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: 3.06

CX LogD: 2.23

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.44

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