5867-4082 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide

5867-4082 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
5867-4082 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5867-4082
N~1~-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]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

5867-4082

Molecular Formula

C21H18N4O3S2 (C21 H18 N4 O3 S2)

Compound Name

N~1~-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide

IUPAC name

n/a

SMILES

O=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C21H18N4O3S2/c26-19(22-11-14-6-7-17-18(10-14)28-13-27-17)8-9-29-20-23-24-21-25(20)16(12-30-21)15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13H2,(H,22,26)

InChI Key

UFSXTLOZKIJTNN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03993802

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.725

Distribution Coefficient, logD

3.725

Water Solubility, LogSw

-4.08

Polar Surface Area

63.372

Acid Dissociation Constant (pKa)

14.45

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5867-4082 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 5867-4082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5867-4082?
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What is the minimum amount of 5867-4082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5867-4082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5867-4082
  • 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 5867-4082 available by request