C592-3131 Screening compound: 3-[(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one

C592-3131 Screening compound: 3-[(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one
C592-3131 Screening compound: 3-[(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3131
3-[(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,3-benzothiazol-2-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

C592-3131

Molecular Formula

C25H27N5O2S2 (C25 H27 N5 O2 S2)

Compound Name

3-[(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one

IUPAC name

3-[(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-4-(2-phenylethyl)-4H-124-triazol-3-yl)methyl]-23-dihydro-13-benzothiazol-2-one

SMILES

O=C(CSc1nnc(CN(c(cccc2)c2S2)C2=O)n1CCc1ccccc1)N1CCCCC1

InChI

InChI=1S/C25H27N5O2S2/c31-23(28-14-7-2-8-15-28)18-33-24-27-26-22(29(24)16-13-19-9-3-1-4-10-19)17-30-20-11-5-6-12-21(20)34-25(30)32/h1,3-6,9-12H,2,7-8,13-18H2

InChI Key

SQWQZQCULFDGOH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04472133

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.843

Distribution Coefficient, logD

3.843

Water Solubility, LogSw

-3.92

Polar Surface Area

57.161

Acid Dissociation Constant (pKa)

19.68

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

C592-3131 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C592-3131 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C592-3131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3131
  • 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 C592-3131 available by request