3105-0027 Screening compound: 2-{[4-cyano-3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide

3105-0027 Screening compound: 2-{[4-cyano-3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
3105-0027 Screening compound: 2-{[4-cyano-3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3105-0027
2-{[4-cyano-3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide

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

3105-0027

Molecular Formula

C22H20N4O4S3 (C22 H20 N4 O4 S3)

Compound Name

2-{[4-cyano-3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide

IUPAC name

2-{[4-cyano-3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-12-thiazol-5-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide

SMILES

COc(cc1)ccc1NC(CSc1nsc(SCC(Nc(cc2)ccc2OC)=O)c1C#N)=O

InChI

InChI=1S/C22H20N4O4S3/c1-29-16-7-3-14(4-8-16)24-19(27)12-31-21-18(11-23)22(33-26-21)32-13-20(28)25-15-5-9-17(30-2)10-6-15/h3-10H,12-13H2,1-2H3,(H,24,27)(H,25,28)

InChI Key

FIBLSZYJUFCRSS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01799303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.346

Distribution Coefficient, logD

4.346

Water Solubility, LogSw

-4.42

Polar Surface Area

88.761

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

2.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

3105-0027 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 3105-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3105-0027?
Check Price and Availability of 3105-0027, 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 3105-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3105-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3105-0027
  • 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 3105-0027 available by request