C726-3181 Screening compound: (6E)-5-imino-6-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-2-(4-methylpiperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C726-3181 Screening compound: (6E)-5-imino-6-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-2-(4-methylpiperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
C726-3181 Screening compound: (6E)-5-imino-6-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-2-(4-methylpiperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C726-3181
(6E)-5-imino-6-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-2-(4-methylpiperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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

C726-3181

Molecular Formula

C25H28N6O2S (C25 H28 N6 O2 S)

Compound Name

(6E)-5-imino-6-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-2-(4-methylpiperidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6E)-5-imino-6-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)-2-(4-methylpiperidin-1-yl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CC(CC1)CCN1C(SC1=NC(/C2=C/c3cccn3CCOc3cc(C)ccc3)=O)=NN1C2=N

InChI

InChI=1S/C25H28N6O2S/c1-17-8-11-30(12-9-17)25-28-31-22(26)21(23(32)27-24(31)34-25)16-19-6-4-10-29(19)13-14-33-20-7-3-5-18(2)15-20/h3-7,10,15-17,26H,8-9,11-14H2,1-2H3

InChI Key

UZFDYKWPHMWXLW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14788622

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.6

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

4.448

Distribution Coefficient, logD

1.009

Water Solubility, LogSw

-4.29

Polar Surface Area

67.521

Acid Dissociation Constant (pKa)

26.31

Base Dissociation Constant (pKb)

10.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

C726-3181 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C726-3181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C726-3181?
Check Price and Availability of C726-3181, 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 C726-3181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C726-3181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C726-3181
  • 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 C726-3181 available by request