T416-0049 Screening compound: 3-{5-benzyl-4-oxo-4H,5H,6H-pyrrolo[3,4-d][1,3]thiazol-2-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylurea

T416-0049 Screening compound: 3-{5-benzyl-4-oxo-4H,5H,6H-pyrrolo[3,4-d][1,3]thiazol-2-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylurea
T416-0049 Screening compound: 3-{5-benzyl-4-oxo-4H,5H,6H-pyrrolo[3,4-d][1,3]thiazol-2-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound T416-0049
3-{5-benzyl-4-oxo-4H,5H,6H-pyrrolo[3,4-d][1,3]thiazol-2-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylurea

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

T416-0049

Molecular Formula

C22H20N4O4S (C22 H20 N4 O4 S)

Compound Name

3-{5-benzyl-4-oxo-4H,5H,6H-pyrrolo[3,4-d][1,3]thiazol-2-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylurea

IUPAC name

3-{5-benzyl-4-oxo-4H5H6H-pyrrolo[34-d][13]thiazol-2-yl}-1-(23-dihydro-14-benzodioxin-6-yl)-3-methylurea

SMILES

CN(C(Nc(cc1)cc2c1OCCO2)=O)c1nc(C(N(Cc2ccccc2)C2)=O)c2s1

InChI

InChI=1S/C22H20N4O4S/c1-25(21(28)23-15-7-8-16-17(11-15)30-10-9-29-16)22-24-19-18(31-22)13-26(20(19)27)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,23,28)

InChI Key

FXQKNEZXRYNBNZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27620619

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.765

Distribution Coefficient, logD

2.765

Water Solubility, LogSw

-3.40

Polar Surface Area

67.579

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

-1.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

T416-0049 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with T416-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T416-0049?
Check Price and Availability of T416-0049, 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 T416-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T416-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T416-0049
  • 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 T416-0049 available by request