N-[4-(diethylamino)phenyl]thiophene-3-carboxamide

ID: ALA4532283

PubChem CID: 30268650

Max Phase: Preclinical

Molecular Formula: C15H18N2OS

Molecular Weight: 274.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(NC(=O)c2ccsc2)cc1

Standard InChI:  InChI=1S/C15H18N2OS/c1-3-17(4-2)14-7-5-13(6-8-14)16-15(18)12-9-10-19-11-12/h5-11H,3-4H2,1-2H3,(H,16,18)

Standard InChI Key:  SFIKMHTZWYIAHR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   16.0627  -17.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0565  -18.2510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8354  -18.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267  -17.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8454  -17.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1480  -17.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5523  -18.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3736  -18.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7798  -19.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6003  -19.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0139  -18.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6052  -17.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7860  -17.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8353  -18.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2447  -19.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0660  -19.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2513  -17.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0726  -17.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5608  -17.1474    0.0000 O   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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
  6 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532283

   N-[4-(diethylamino)phenyl]thiophene-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 274.39

Molecular Weight (Monoisotopic): 274.1140

AlogP: 3.85

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 3.67

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -2.52

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source

Source(1):

• Scientific Literature