C592-2047 Screening compound: N-{[4-butyl-5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide

C592-2047 Screening compound: N-{[4-butyl-5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide
C592-2047 Screening compound: N-{[4-butyl-5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2047
N-{[4-butyl-5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide

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

C592-2047

Molecular Formula

C27H37N5O2S (C27 H37 N5 O2 S)

Compound Name

N-{[4-butyl-5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide

IUPAC name

N-{[4-butyl-5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}adamantane-1-carboxamide

SMILES

CCCCn1c(SCC(Nc2ccc(C)cc2)=O)nnc1CNC(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C27H37N5O2S/c1-3-4-9-32-23(16-28-25(34)27-13-19-10-20(14-27)12-21(11-19)15-27)30-31-26(32)35-17-24(33)29-22-7-5-18(2)6-8-22/h5-8,19-21H,3-4,9-17H2,1-2H3,(H,28,34)(H,29,33)

InChI Key

YPIAKRTZWKXCLS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04450000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.69

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.594

Distribution Coefficient, logD

5.594

Water Solubility, LogSw

-5.19

Polar Surface Area

73.063

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

3.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

63.00

C592-2047 in Drug Discovery

Included in Screening Libraries

GABA Library (7115 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C592-2047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2047?
Check Price and Availability of C592-2047, 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 C592-2047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2047
  • 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 C592-2047 available by request