C592-4015 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

C592-4015 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
C592-4015 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-4015
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}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

C592-4015

Molecular Formula

C21H25N5O4S (C21 H25 N5 O4 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

Cn1c(Cc(n2CCOC)nnc2SCC(NCc(cc2)cc3c2OCO3)=O)ccc1

InChI

InChI=1S/C21H25N5O4S/c1-25-7-3-4-16(25)11-19-23-24-21(26(19)8-9-28-2)31-13-20(27)22-12-15-5-6-17-18(10-15)30-14-29-17/h3-7,10H,8-9,11-14H2,1-2H3,(H,22,27)

InChI Key

RHLJIEUOHIREJP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05912745

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.045

Distribution Coefficient, logD

2.045

Water Solubility, LogSw

-2.75

Polar Surface Area

78.022

Acid Dissociation Constant (pKa)

14.79

Base Dissociation Constant (pKb)

5.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

C592-4015 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 C592-4015 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-4015?
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What is the minimum amount of C592-4015 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-4015
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-4015
  • 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 C592-4015 available by request