C592-1955 Screening compound: N-[(4-benzyl-5-{[(phenylcarbamoyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

C592-1955 Screening compound: N-[(4-benzyl-5-{[(phenylcarbamoyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
C592-1955 Screening compound: N-[(4-benzyl-5-{[(phenylcarbamoyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-1955
N-[(4-benzyl-5-{[(phenylcarbamoyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

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

C592-1955

Molecular Formula

C26H25N5O3S (C26 H25 N5 O3 S)

Compound Name

N-[(4-benzyl-5-{[(phenylcarbamoyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

IUPAC name

N-[(4-benzyl-5-{[(phenylcarbamoyl)methyl]sulfanyl}-4H-124-triazol-3-yl)methyl]-4-methoxybenzamide

SMILES

COc(cc1)ccc1C(NCc(n1Cc2ccccc2)nnc1SCC(Nc1ccccc1)=O)=O

InChI

InChI=1S/C26H25N5O3S/c1-34-22-14-12-20(13-15-22)25(33)27-16-23-29-30-26(31(23)17-19-8-4-2-5-9-19)35-18-24(32)28-21-10-6-3-7-11-21/h2-15H,16-18H2,1H3,(H,27,33)(H,28,32)

InChI Key

QUTNWCPJYRUGRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04449734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.590

Distribution Coefficient, logD

3.590

Water Solubility, LogSw

-3.83

Polar Surface Area

80.323

Acid Dissociation Constant (pKa)

12.80

Base Dissociation Constant (pKb)

-0.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

C592-1955 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 C592-1955 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-1955?
Check Price and Availability of C592-1955, 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 C592-1955 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-1955
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-1955
  • 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 C592-1955 available by request