S555-1499 Screening compound: N-[4-(pyrazine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide

S555-1499 Screening compound: N-[4-(pyrazine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
S555-1499 Screening compound: N-[4-(pyrazine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-1499
N-[4-(pyrazine-2-carbonyl)-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

S555-1499

Molecular Formula

C18H18N4O3 (C18 H18 N4 O3)

Compound Name

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

IUPAC name

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

SMILES

O=C(C1CC1)Nc(cc1)cc(C2)c1OCCN2C(c1nccnc1)=O

InChI

InChI=1S/C18H18N4O3/c23-17(12-1-2-12)21-14-3-4-16-13(9-14)11-22(7-8-25-16)18(24)15-10-19-5-6-20-15/h3-6,9-10,12H,1-2,7-8,11H2,(H,21,23)

InChI Key

XAFXWENWIXLHIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224872

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.243

Distribution Coefficient, logD

1.243

Water Solubility, LogSw

-1.85

Polar Surface Area

67.011

Acid Dissociation Constant (pKa)

12.31

Base Dissociation Constant (pKb)

6.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

S555-1499 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S555-1499 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-1499?
Check Price and Availability of S555-1499, 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 S555-1499 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-1499
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-1499
  • 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 S555-1499 available by request