Y044-4963 Screening compound: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(1H-pyrrol-1-yl)-3-(3-thienyl)propanamide

Y044-4963 Screening compound: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(1H-pyrrol-1-yl)-3-(3-thienyl)propanamide
Y044-4963 Screening compound: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(1H-pyrrol-1-yl)-3-(3-thienyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y044-4963
N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(1H-pyrrol-1-yl)-3-(3-thienyl)propanamide

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

Y044-4963

Molecular Formula

C19H17N3O3S (C19 H17 N3 O3 S)

Compound Name

N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(1H-pyrrol-1-yl)-3-(3-thienyl)propanamide

IUPAC name

N-(3-oxo-34-dihydro-2H-14-benzoxazin-7-yl)-3-(1H-pyrrol-1-yl)-3-(thiophen-3-yl)propanamide

SMILES

O=C(CC(c1cscc1)n1cccc1)Nc(cc1)cc(OC2)c1NC2=O

InChI

InChI=1S/C19H17N3O3S/c23-18(10-16(13-5-8-26-12-13)22-6-1-2-7-22)20-14-3-4-15-17(9-14)25-11-19(24)21-15/h1-9,12,16H,10-11H2,(H,20,23)(H,21,24)/t16-/m0/s1

InChI Key

NRAJOBGIOICJES-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.663

Distribution Coefficient, logD

2.663

Water Solubility, LogSw

-3.15

Polar Surface Area

60.927

Acid Dissociation Constant (pKa)

10.88

Base Dissociation Constant (pKb)

1.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.79

Y044-4963 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y044-4963 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y044-4963?
Check Price and Availability of Y044-4963, 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 Y044-4963 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y044-4963
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y044-4963
  • 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 Y044-4963 available by request