6161-0056 Screening compound: 3-[5-(adamantan-1-yl)-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one

6161-0056 Screening compound: 3-[5-(adamantan-1-yl)-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
6161-0056 Screening compound: 3-[5-(adamantan-1-yl)-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6161-0056
3-[5-(adamantan-1-yl)-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one

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

6161-0056

Molecular Formula

C21H22FN3OS2 (C21 H22 FN3 OS2)

Compound Name

3-[5-(adamantan-1-yl)-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one

IUPAC name

3-[5-(adamantan-1-yl)-134-thiadiazol-2-yl]-2-(4-fluorophenyl)-13-thiazolidin-4-one

SMILES

O=C(CSC1c(cc2)ccc2F)N1c1nnc(C2(CC(C3)C4)CC4CC3C2)s1

InChI

InChI=1S/C21H22FN3OS2/c22-16-3-1-15(2-4-16)18-25(17(26)11-27-18)20-24-23-19(28-20)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14,18H,5-11H2/t12?,13?,14?,18-,21?/m0/s1

InChI Key

BXVSXODMCLQYGT-GZDOSPBESA-N

MDL Number (MFCD)

MFCD03696368

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.602

Distribution Coefficient, logD

5.602

Water Solubility, LogSw

-5.80

Polar Surface Area

39.214

Acid Dissociation Constant (pKa)

15.88

Base Dissociation Constant (pKb)

-3.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

6161-0056 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6161-0056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6161-0056?
Check Price and Availability of 6161-0056, 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 6161-0056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6161-0056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6161-0056
  • 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 6161-0056 available by request