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

ID: ALA2252735

PubChem CID: 11174823

Max Phase: Preclinical

Molecular Formula: C15H25N3O3S

Molecular Weight: 327.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H25N3O3S/c1-2-3-4-5-6-7-8-9-10-11-21-15(20)16-14(19)13-12-22-18-17-13/h12H,2-11H2,1H3,(H,16,19,20)

Standard InChI Key:  VHRBHLFQGRCSAB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   30.3416   -5.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1266   -6.4455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.8091   -6.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4486   -6.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1567   -5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2373   -6.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4466   -7.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8168   -6.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6056   -6.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1851   -5.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8148   -7.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6036   -7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8128   -8.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6016   -8.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8108   -9.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5996   -9.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1790   -8.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9678   -8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5473   -8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3360   -8.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9155   -7.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7042   -8.1575    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
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252735

   undecyl 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: 327.45

Molecular Weight (Monoisotopic): 327.1617

AlogP: 3.94

#Rotatable Bonds: 11

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: 4.84

CX LogD: 4.00

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.18

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