C679-1094 Screening compound: (6E)-2-cyclohexyl-6-{[4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]methylidene}-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C679-1094 Screening compound: (6E)-2-cyclohexyl-6-{[4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]methylidene}-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
C679-1094 Screening compound: (6E)-2-cyclohexyl-6-{[4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]methylidene}-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-1094
(6E)-2-cyclohexyl-6-{[4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]methylidene}-5-imino-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

C679-1094

Molecular Formula

C26H25N7O3S2 (C26 H25 N7 O3 S2)

Compound Name

(6E)-2-cyclohexyl-6-{[4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]methylidene}-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6E)-2-cyclohexyl-6-{[4-({2-ethyl-5-oxo-5H-[134]thiadiazolo[32-a]pyrimidin-7-yl}methoxy)phenyl]methylidene}-5-imino-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCC(SC1=NC(COc2ccc(/C=C(\C(N3N=C(C4CCCCC4)SC3=N3)=N)/C3=O)cc2)=C2)=NN1C2=O

InChI

InChI=1S/C26H25N7O3S2/c1-2-20-30-32-21(34)13-17(28-25(32)37-20)14-36-18-10-8-15(9-11-18)12-19-22(27)33-26(29-23(19)35)38-24(31-33)16-6-4-3-5-7-16/h8-13,16,27H,2-7,14H2,1H3

InChI Key

CRYMXXMNCLFQEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781245

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.66

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.211

Distribution Coefficient, logD

2.443

Water Solubility, LogSw

-4.11

Polar Surface Area

100.374

Acid Dissociation Constant (pKa)

22.84

Base Dissociation Constant (pKb)

9.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

C679-1094 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 C679-1094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-1094?
Check Price and Availability of C679-1094, 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 C679-1094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-1094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-1094
  • 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 C679-1094 available by request