C679-4586 Screening compound: N-(4-{[2-(2-methylpropyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy}phenyl)thiophene-2-carboxamide

C679-4586 Screening compound: N-(4-{[2-(2-methylpropyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy}phenyl)thiophene-2-carboxamide
C679-4586 Screening compound: N-(4-{[2-(2-methylpropyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy}phenyl)thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-4586
N-(4-{[2-(2-methylpropyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy}phenyl)thiophene-2-carboxamide

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

C679-4586

Molecular Formula

C21H20N4O3S2 (C21 H20 N4 O3 S2)

Compound Name

N-(4-{[2-(2-methylpropyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy}phenyl)thiophene-2-carboxamide

IUPAC name

N-(4-{[2-(2-methylpropyl)-5-oxo-5H-[134]thiadiazolo[32-a]pyrimidin-7-yl]methoxy}phenyl)thiophene-2-carboxamide

SMILES

CC(C)CC(SC1=NC(COc(cc2)ccc2NC(c2cccs2)=O)=C2)=NN1C2=O

InChI

InChI=1S/C21H20N4O3S2/c1-13(2)10-18-24-25-19(26)11-15(23-21(25)30-18)12-28-16-7-5-14(6-8-16)22-20(27)17-4-3-9-29-17/h3-9,11,13H,10,12H2,1-2H3,(H,22,27)

InChI Key

MKRONXKWNSKKDO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.229

Distribution Coefficient, logD

4.227

Water Solubility, LogSw

-4.19

Polar Surface Area

69.783

Acid Dissociation Constant (pKa)

11.78

Base Dissociation Constant (pKb)

5.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

C679-4586 in Drug Discovery

Included in Screening Libraries

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

Human GPCR Annotated Library (5539 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C679-4586 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-4586?
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What is the minimum amount of C679-4586 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-4586
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-4586
  • 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 C679-4586 available by request