J021-1349 Screening compound: 3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)-N-(1,3-thiazol-2-yl)propanamide

J021-1349 Screening compound: 3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)-N-(1,3-thiazol-2-yl)propanamide
J021-1349 Screening compound: 3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)-N-(1,3-thiazol-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J021-1349
3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)-N-(1,3-thiazol-2-yl)propanamide

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

J021-1349

Molecular Formula

C17H15N7O2S2 (C17 H15 N7 O2 S2)

Compound Name

3-(3-{[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-5-yl)-N-(1,3-thiazol-2-yl)propanamide

IUPAC name

3-(3-{[(5-phenyl-4H-124-triazol-3-yl)sulfanyl]methyl}-124-oxadiazol-5-yl)-N-(13-thiazol-2-yl)propanamide

SMILES

O=C(CCc1nc(CSc2nnc(-c3ccccc3)[nH]2)no1)Nc1nccs1

InChI

InChI=1S/C17H15N7O2S2/c25-13(20-16-18-8-9-27-16)6-7-14-19-12(24-26-14)10-28-17-21-15(22-23-17)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,18,20,25)(H,21,22,23)

InChI Key

BDNCZJABXBUCDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27218483

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.153

Distribution Coefficient, logD

0.953

Water Solubility, LogSw

-2.70

Polar Surface Area

98.435

Acid Dissociation Constant (pKa)

5.39

Base Dissociation Constant (pKb)

3.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

J021-1349 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J021-1349 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J021-1349
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J021-1349
  • 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 J021-1349 available by request