S591-0078 Screening compound: N~1~-benzyl-3-[isobutyl(tetrahydro-2H-pyran-4-yl)amino]-1-azetanecarboxamide

S591-0078 Screening compound: N~1~-benzyl-3-[isobutyl(tetrahydro-2H-pyran-4-yl)amino]-1-azetanecarboxamide
S591-0078 Screening compound: N~1~-benzyl-3-[isobutyl(tetrahydro-2H-pyran-4-yl)amino]-1-azetanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S591-0078
N~1~-benzyl-3-[isobutyl(tetrahydro-2H-pyran-4-yl)amino]-1-azetanecarboxamide

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

S591-0078

Molecular Formula

C20H31N3O2 (C20 H31 N3 O2)

Compound Name

N~1~-benzyl-3-[isobutyl(tetrahydro-2H-pyran-4-yl)amino]-1-azetanecarboxamide

IUPAC name

N-benzyl-3-[(2-methylpropyl)(oxan-4-yl)amino]azetidine-1-carboxamide

SMILES

CC(C)CN(C(C1)CN1C(NCc1ccccc1)=O)C1CCOCC1

InChI

InChI=1S/C20H31N3O2/c1-16(2)13-23(18-8-10-25-11-9-18)19-14-22(15-19)20(24)21-12-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,21,24)

InChI Key

OKSLZTXIYXOXNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31991081

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.754

Distribution Coefficient, logD

-0.575

Water Solubility, LogSw

-2.97

Polar Surface Area

37.037

Acid Dissociation Constant (pKa)

14.07

Base Dissociation Constant (pKb)

10.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

65.00

S591-0078 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S591-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S591-0078?
Check Price and Availability of S591-0078, 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 S591-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S591-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S591-0078
  • 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 S591-0078 available by request