S535-0254 Screening compound: N-benzyl-4-[(pyrrolidin-1-yl)methyl]azepane-1-carboxamide

S535-0254 Screening compound: N-benzyl-4-[(pyrrolidin-1-yl)methyl]azepane-1-carboxamide
S535-0254 Screening compound: N-benzyl-4-[(pyrrolidin-1-yl)methyl]azepane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0254
N-benzyl-4-[(pyrrolidin-1-yl)methyl]azepane-1-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

S535-0254

Molecular Formula

C19H29N3O (C19 H29 N3 O)

Compound Name

N-benzyl-4-[(pyrrolidin-1-yl)methyl]azepane-1-carboxamide

IUPAC name

N-benzyl-4-[(pyrrolidin-1-yl)methyl]azepane-1-carboxamide

SMILES

O=C(NCc1ccccc1)N1CCC(CN2CCCC2)CCC1

InChI

InChI=1S/C19H29N3O/c23-19(20-15-17-7-2-1-3-8-17)22-13-6-9-18(10-14-22)16-21-11-4-5-12-21/h1-3,7-8,18H,4-6,9-16H2,(H,20,23)/t18-/m1/s1

InChI Key

XMLYKBSXSVKYFU-GOSISDBHSA-N

MDL Number (MFCD)

MFCD31980242

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.479

Distribution Coefficient, logD

-0.645

Water Solubility, LogSw

-2.62

Polar Surface Area

31.459

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

10.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.16

S535-0254 in Drug Discovery

Included in Screening Libraries

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

Anti-Inflammatory Library (24602 compounds)

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S535-0254 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0254?
Check Price and Availability of S535-0254, 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 S535-0254 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0254
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0254
  • 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 S535-0254 available by request