5742-0478 Screening compound: N-(4-butylphenyl)-4,4-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-6-oxocyclohex-1-ene-1-carbothioamide

5742-0478 Screening compound: N-(4-butylphenyl)-4,4-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-6-oxocyclohex-1-ene-1-carbothioamide
5742-0478 Screening compound: N-(4-butylphenyl)-4,4-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-6-oxocyclohex-1-ene-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-0478
N-(4-butylphenyl)-4,4-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-6-oxocyclohex-1-ene-1-carbothioamide

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

5742-0478

Molecular Formula

C25H37N3O2S (C25 H37 N3 O2 S)

Compound Name

N-(4-butylphenyl)-4,4-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-6-oxocyclohex-1-ene-1-carbothioamide

IUPAC name

N-(4-butylphenyl)-44-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-6-oxocyclohex-1-ene-1-carbothioamide

SMILES

CCCCc(cc1)ccc1NC(C(C(CC(C)(C)C1)=O)=C1NCCN1CCOCC1)=S

InChI

InChI=1S/C25H37N3O2S/c1-4-5-6-19-7-9-20(10-8-19)27-24(31)23-21(17-25(2,3)18-22(23)29)26-11-12-28-13-15-30-16-14-28/h7-10,26H,4-6,11-18H2,1-3H3,(H,27,31)

InChI Key

FNGJKCPDUPWSKB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488780

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.65

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.744

Distribution Coefficient, logD

4.595

Water Solubility, LogSw

-4.35

Polar Surface Area

44.936

Acid Dissociation Constant (pKa)

8.55

Base Dissociation Constant (pKb)

6.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

5742-0478 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 5742-0478 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0478?
Check Price and Availability of 5742-0478, 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 5742-0478 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0478
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0478
  • 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 5742-0478 available by request