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

ID: ALA2252728

PubChem CID: 11481922

Max Phase: Preclinical

Molecular Formula: C9H13N3O3S

Molecular Weight: 243.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H13N3O3S/c1-2-3-4-5-15-9(14)10-8(13)7-6-16-12-11-7/h6H,2-5H2,1H3,(H,10,13,14)

Standard InChI Key:  QPQYLSFMXBHPRT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.4177   -1.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   -2.2563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5248   -2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -1.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135   -2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228   -3.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930   -1.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2612   -1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8910   -2.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6797   -3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8890   -3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6777   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8870   -4.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757   -5.0557    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252728

   pentyl 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: 1.59

#Rotatable Bonds: 5

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: 2.17

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -1.69

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