S682-0781 Screening compound: 4-cyclopentyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-phenylmorpholine-2-carboxamide

S682-0781 Screening compound: 4-cyclopentyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-phenylmorpholine-2-carboxamide
S682-0781 Screening compound: 4-cyclopentyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-phenylmorpholine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S682-0781
4-cyclopentyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-phenylmorpholine-2-carboxamide

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

S682-0781

Molecular Formula

C25H39N3O2 (C25 H39 N3 O2)

Compound Name

4-cyclopentyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-phenylmorpholine-2-carboxamide

IUPAC name

(2R3S)-4-cyclopentyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-phenylmorpholine-2-carboxamide

SMILES

CCN1CCC(CCNC([C@H]2OCCN(C3CCCC3)[C@@H]2c2ccccc2)=O)CC1

InChI

InChI=1S/C25H39N3O2/c1-2-27-16-13-20(14-17-27)12-15-26-25(29)24-23(21-8-4-3-5-9-21)28(18-19-30-24)22-10-6-7-11-22/h3-5,8-9,20,22-24H,2,6-7,10-19H2,1H3,(H,26,29)/t23-,24+/m1/s1

InChI Key

XHCQWOJQTKEIHF-RPWUZVMVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.478

Distribution Coefficient, logD

1.418

Water Solubility, LogSw

-3.54

Polar Surface Area

39.589

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

9.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

72.00

S682-0781 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S682-0781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S682-0781?
Check Price and Availability of S682-0781, 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 S682-0781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S682-0781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S682-0781
  • 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 S682-0781 available by request