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

ID: ALA2252727

PubChem CID: 11458850

Max Phase: Preclinical

Molecular Formula: C8H11N3O3S

Molecular Weight: 229.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H11N3O3S/c1-2-3-4-14-8(13)9-7(12)6-5-15-11-10-6/h5H,2-4H2,1H3,(H,9,12,13)

Standard InChI Key:  OGTVIKNXYMRHRN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.5500   -1.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -2.1532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -1.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -1.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120   -2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -4.7387    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
M  END

Alternative Forms

1. Parent:

   

   ALA2252727

   butyl 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: 229.26

Molecular Weight (Monoisotopic): 229.0521

AlogP: 1.20

#Rotatable Bonds: 4

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: 1.73

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -1.90

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