N-(4,5-Dihydro-thiazol-2-yl)-2,3-dihydro-benzo[1,4]dioxine-2-carboxamidine

ID: ALA354397

PubChem CID: 44380482

Max Phase: Preclinical

Molecular Formula: C12H13N3O2S

Molecular Weight: 263.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(NC1=NCCS1)C1COc2ccccc2O1

Standard InChI:  InChI=1S/C12H13N3O2S/c13-11(15-12-14-5-6-18-12)10-7-16-8-3-1-2-4-9(8)17-10/h1-4,10H,5-7H2,(H2,13,14,15)

Standard InChI Key:  IVHONNUPUDRGIN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.0375   -1.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.5542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  3  2  0
  7 11  1  0
  8  5  1  0
  9  3  1  0
 10  2  2  0
 11  4  1  0
 12  7  1  0
 13  6  1  0
 14  9  1  0
 15  8  2  0
 16 12  2  0
 17 15  1  0
 18 16  1  0
 13 14  1  0
  8 12  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA354397

   N'-(4,5-dihydro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide

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: 263.32

Molecular Weight (Monoisotopic): 263.0728

AlogP: 1.50

#Rotatable Bonds: 1

Polar Surface Area: 66.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 1.66

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.59

Np Likeness Score: -0.43

References

1. Chapleo CB, Myers PL, Butler RC, Doxey JC, Roach AG, Smith CF..  (1983)  alpha-adrenoreceptor reagents. 1. Synthesis of some 1,4-benzodioxans as selective presynaptic alpha 2-adrenoreceptor antagonists and potential antidepressants.,  26  (6): [PMID:6133953] [10.1021/jm00360a008]

Source

Source(1):

• Scientific Literature