S555-1537 Screening compound: N-[4-(2-cyclopentylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide

S555-1537 Screening compound: N-[4-(2-cyclopentylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
S555-1537 Screening compound: N-[4-(2-cyclopentylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-1537
N-[4-(2-cyclopentylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide

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

S555-1537

Molecular Formula

C20H26N2O3 (C20 H26 N2 O3)

Compound Name

N-[4-(2-cyclopentylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide

IUPAC name

N-[4-(2-cyclopentylacetyl)-2345-tetrahydro-14-benzoxazepin-7-yl]cyclopropanecarboxamide

SMILES

O=C(CC1CCCC1)N1Cc(cc(cc2)NC(C3CC3)=O)c2OCC1

InChI

InChI=1S/C20H26N2O3/c23-19(11-14-3-1-2-4-14)22-9-10-25-18-8-7-17(12-16(18)13-22)21-20(24)15-5-6-15/h7-8,12,14-15H,1-6,9-11,13H2,(H,21,24)

InChI Key

XFTWAZCANDEQNZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224886

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.44

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

3.238

Distribution Coefficient, logD

3.238

Water Solubility, LogSw

-3.31

Polar Surface Area

48.476

Acid Dissociation Constant (pKa)

12.31

Base Dissociation Constant (pKb)

6.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

S555-1537 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)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with S555-1537 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-1537?
Check Price and Availability of S555-1537, 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 S555-1537 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-1537
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-1537
  • 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 S555-1537 available by request