0978-8420 Screening compound: (2E)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[4-(octyloxy)phenyl]prop-2-enamide

0978-8420 Screening compound: (2E)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[4-(octyloxy)phenyl]prop-2-enamide
0978-8420 Screening compound: (2E)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[4-(octyloxy)phenyl]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0978-8420
(2E)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[4-(octyloxy)phenyl]prop-2-enamide

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

0978-8420

Molecular Formula

C21H29N3O2S2 (C21 H29 N3 O2 S2)

Compound Name

(2E)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[4-(octyloxy)phenyl]prop-2-enamide

IUPAC name

(2E)-N-[5-(ethylsulfanyl)-134-thiadiazol-2-yl]-3-[4-(octyloxy)phenyl]prop-2-enamide

SMILES

CCCCCCCCOc1ccc(/C=C/C(Nc2nnc(SCC)s2)=O)cc1

InChI

InChI=1S/C21H29N3O2S2/c1-3-5-6-7-8-9-16-26-18-13-10-17(11-14-18)12-15-19(25)22-20-23-24-21(28-20)27-4-2/h10-15H,3-9,16H2,1-2H3,(H,22,23,25)

InChI Key

KBJKFZIPWSZZRV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01536264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.690

Distribution Coefficient, logD

7.687

Water Solubility, LogSw

-5.68

Polar Surface Area

53.440

Acid Dissociation Constant (pKa)

9.56

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

0978-8420 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cardiovascular
  • Metabolic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 0978-8420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0978-8420?
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What is the minimum amount of 0978-8420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0978-8420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0978-8420
  • 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 0978-8420 available by request