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

ID: ALA2252736

PubChem CID: 11391186

Max Phase: Preclinical

Molecular Formula: C10H13N3O3S

Molecular Weight: 255.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=O)c1csnn1)OC1CCCCC1

Standard InChI:  InChI=1S/C10H13N3O3S/c14-9(8-6-17-13-12-8)11-10(15)16-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,14,15)

Standard InChI Key:  PTJWGNADUMUEMT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2818  -11.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668  -12.2401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493  -12.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888  -12.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969  -11.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775  -12.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868  -13.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570  -11.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458  -12.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252  -11.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550  -12.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437  -13.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498  -13.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345  -14.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172  -13.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096  -12.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193  -12.4531    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
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252736

   cyclohexyl 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: 255.30

Molecular Weight (Monoisotopic): 255.0678

AlogP: 1.74

#Rotatable Bonds: 2

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: 6.56

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -1.32

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