3086-0044 Screening compound: N-(5-{[4-(butan-2-yl)phenoxy]methyl}-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide

3086-0044 Screening compound: N-(5-{[4-(butan-2-yl)phenoxy]methyl}-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide
3086-0044 Screening compound: N-(5-{[4-(butan-2-yl)phenoxy]methyl}-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3086-0044
N-(5-{[4-(butan-2-yl)phenoxy]methyl}-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide

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

3086-0044

Molecular Formula

C22H25N3O3S (C22 H25 N3 O3 S)

Compound Name

N-(5-{[4-(butan-2-yl)phenoxy]methyl}-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide

IUPAC name

N-(5-{[4-(butan-2-yl)phenoxy]methyl}-134-thiadiazol-2-yl)-3-ethoxybenzamide

SMILES

CCC(C)c(cc1)ccc1OCc1nnc(NC(c2cc(OCC)ccc2)=O)s1

InChI

InChI=1S/C22H25N3O3S/c1-4-15(3)16-9-11-18(12-10-16)28-14-20-24-25-22(29-20)23-21(26)17-7-6-8-19(13-17)27-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,23,25,26)/t15-/m0/s1

InChI Key

SANVAUIMXJDUFG-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD01929216

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.925

Distribution Coefficient, logD

5.428

Water Solubility, LogSw

-5.50

Polar Surface Area

61.721

Acid Dissociation Constant (pKa)

7.07

Base Dissociation Constant (pKb)

-4.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

3086-0044 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3086-0044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3086-0044?
Check Price and Availability of 3086-0044, 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 3086-0044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3086-0044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3086-0044
  • 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 3086-0044 available by request