N-(1-(4-chlorophenyl)ethyl)-3,3-dimethyl-2-(methylthio)butanamide

ID: ALA2287171

PubChem CID: 76316443

Max Phase: Preclinical

Molecular Formula: C15H22ClNOS

Molecular Weight: 299.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSC(C(=O)NC(C)c1ccc(Cl)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C15H22ClNOS/c1-10(11-6-8-12(16)9-7-11)17-14(18)13(19-5)15(2,3)4/h6-10,13H,1-5H3,(H,17,18)

Standard InChI Key:  XWZFTKBVWKCIMC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   13.4566   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4491   -3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1539   -3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8667   -3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8703   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786   -3.4995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7452   -1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7515   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   -2.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3162   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224   -0.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1696   -2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924   -3.0561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8748   -3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287171

   N-[1-(4-chlorophenyl)ethyl]-3,3-dimethyl-2-methylsulfanylbutanamide

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: 299.87

Molecular Weight (Monoisotopic): 299.1111

AlogP: 4.29

#Rotatable Bonds: 4

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.90

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -1.04

References

1. MANABE A, MAEDA K, ENOMOTO M, TAKANO H, KATOH T, YAMADA Y, OGURI Y.  (2002)  Synthesis and Fungicidal Activity of -Cyanoacetamide Derivatives: Discovery of a New Rice Blast Fungicide, Diclocymet (S-2900),  27  (3): [10.1584/jpestics.27.257]

Source

Source(1):

• Scientific Literature