8016-2966 Screening compound: 2-{[5-(morpholinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5,6,7,8-tetrahydro-2-naphthalenyl)-1-ethanone

8016-2966 Screening compound: 2-{[5-(morpholinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5,6,7,8-tetrahydro-2-naphthalenyl)-1-ethanone
8016-2966 Screening compound: 2-{[5-(morpholinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5,6,7,8-tetrahydro-2-naphthalenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2966
2-{[5-(morpholinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5,6,7,8-tetrahydro-2-naphthalenyl)-1-ethanone

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

8016-2966

Molecular Formula

C25H28N4O2S (C25 H28 N4 O2 S)

Compound Name

2-{[5-(morpholinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(5,6,7,8-tetrahydro-2-naphthalenyl)-1-ethanone

IUPAC name

2-({5-[(morpholin-4-yl)methyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)-1-(5678-tetrahydronaphthalen-2-yl)ethan-1-one

SMILES

O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)c1cc(CCCC2)c2cc1

InChI

InChI=1S/C25H28N4O2S/c30-23(21-11-10-19-6-4-5-7-20(19)16-21)18-32-25-27-26-24(17-28-12-14-31-15-13-28)29(25)22-8-2-1-3-9-22/h1-3,8-11,16H,4-7,12-15,17-18H2

InChI Key

VSLCGLSJTXSDGS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05855318

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.722

Distribution Coefficient, logD

3.722

Water Solubility, LogSw

-4.09

Polar Surface Area

50.769

Acid Dissociation Constant (pKa)

17.41

Base Dissociation Constant (pKb)

3.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8016-2966 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS Targets (44014 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 8016-2966 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2966?
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What is the minimum amount of 8016-2966 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2966
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2966
  • 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 8016-2966 available by request