S535-0451 Screening compound: 1-[4-(morpholinomethyl)-1-azepanyl]-2-(2-thienyl)-1-ethanone

S535-0451 Screening compound: 1-[4-(morpholinomethyl)-1-azepanyl]-2-(2-thienyl)-1-ethanone
S535-0451 Screening compound: 1-[4-(morpholinomethyl)-1-azepanyl]-2-(2-thienyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0451
1-[4-(morpholinomethyl)-1-azepanyl]-2-(2-thienyl)-1-ethanone

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

S535-0451

Molecular Formula

C17H26N2O2S (C17 H26 N2 O2 S)

Compound Name

1-[4-(morpholinomethyl)-1-azepanyl]-2-(2-thienyl)-1-ethanone

IUPAC name

1-{4-[(morpholin-4-yl)methyl]azepan-1-yl}-2-(thiophen-2-yl)ethan-1-one

SMILES

O=C(Cc1cccs1)N1CCC(CN2CCOCC2)CCC1

InChI

InChI=1S/C17H26N2O2S/c20-17(13-16-4-2-12-22-16)19-6-1-3-15(5-7-19)14-18-8-10-21-11-9-18/h2,4,12,15H,1,3,5-11,13-14H2/t15-/m1/s1

InChI Key

AVHRTKFXGLKIBV-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD30466577

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.681

Distribution Coefficient, logD

1.236

Water Solubility, LogSw

-2.10

Polar Surface Area

29.350

Acid Dissociation Constant (pKa)

22.63

Base Dissociation Constant (pKb)

7.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

70.59

S535-0451 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S535-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0451?
Check Price and Availability of S535-0451, 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 S535-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0451
  • 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 S535-0451 available by request