S581-0415 Screening compound: N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(1-methyl-2-oxoazepan-3-yl)acetamide

S581-0415 Screening compound: N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(1-methyl-2-oxoazepan-3-yl)acetamide
S581-0415 Screening compound: N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(1-methyl-2-oxoazepan-3-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S581-0415
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(1-methyl-2-oxoazepan-3-yl)acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S581-0415

Molecular Formula

C17H21F3N2O3 (C17 H21 F3 N2 O3)

Compound Name

N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(1-methyl-2-oxoazepan-3-yl)acetamide

IUPAC name

N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(1-methyl-2-oxoazepan-3-yl)acetamide

SMILES

CN(CCCCC1CC(Nc(cc2)cc(C(F)(F)F)c2OC)=O)C1=O

InChI

InChI=1S/C17H21F3N2O3/c1-22-8-4-3-5-11(16(22)24)9-15(23)21-12-6-7-14(25-2)13(10-12)17(18,19)20/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,21,23)/t11-/m1/s1

InChI Key

WNFYVCJWXITPPC-LLVKDONJSA-N

MDL Number (MFCD)

MFCD29017807

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.466

Distribution Coefficient, logD

2.463

Water Solubility, LogSw

-3.09

Polar Surface Area

47.683

Acid Dissociation Constant (pKa)

9.53

Base Dissociation Constant (pKb)

1.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.90

S581-0415 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S581-0415 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S581-0415?
Check Price and Availability of S581-0415, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S581-0415 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S581-0415
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S581-0415
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S581-0415 available by request