C179-0016 Screening compound: 2-({5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-(1-phenylethyl)acetamide

C179-0016 Screening compound: 2-({5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-(1-phenylethyl)acetamide
C179-0016 Screening compound: 2-({5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-(1-phenylethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C179-0016
2-({5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-(1-phenylethyl)acetamide

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

C179-0016

Molecular Formula

C25H27N5OS (C25 H27 N5 OS)

Compound Name

2-({5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-(1-phenylethyl)acetamide

IUPAC name

2-({57-dimethyl-6-[(2-methylphenyl)methyl]-[124]triazolo[15-a]pyrimidin-2-yl}sulfanyl)-N-(1-phenylethyl)acetamide

SMILES

CC(c1ccccc1)NC(CSc1nn2c(C)c(Cc3c(C)cccc3)c(C)nc2n1)=O

InChI

InChI=1S/C25H27N5OS/c1-16-10-8-9-13-21(16)14-22-18(3)27-24-28-25(29-30(24)19(22)4)32-15-23(31)26-17(2)20-11-6-5-7-12-20/h5-13,17H,14-15H2,1-4H3,(H,26,31)/t17-/m0/s1

InChI Key

JEEDNOQHEAKDFB-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14724036

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.688

Distribution Coefficient, logD

4.688

Water Solubility, LogSw

-4.43

Polar Surface Area

53.190

Acid Dissociation Constant (pKa)

13.26

Base Dissociation Constant (pKb)

3.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

C179-0016 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C179-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C179-0016?
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What is the minimum amount of C179-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C179-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C179-0016
  • 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 C179-0016 available by request