C592-2651 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C592-2651 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
C592-2651 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2651
2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)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

C592-2651

Molecular Formula

C20H21N7OS2 (C20 H21 N7 OS2)

Compound Name

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

IUPAC name

2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)-N-(5-methyl-134-thiadiazol-2-yl)acetamide

SMILES

Cc1nnc(NC(CSc2nnc(Cc3cccn3C)n2Cc2ccccc2)=O)s1

InChI

InChI=1S/C20H21N7OS2/c1-14-22-24-19(30-14)21-18(28)13-29-20-25-23-17(11-16-9-6-10-26(16)2)27(20)12-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,21,24,28)

InChI Key

FSMXUSPMVUCAKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05902942

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.869

Distribution Coefficient, logD

2.819

Water Solubility, LogSw

-3.23

Polar Surface Area

74.344

Acid Dissociation Constant (pKa)

8.31

Base Dissociation Constant (pKb)

3.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C592-2651 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 C592-2651 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C592-2651 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2651
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2651
  • 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 C592-2651 available by request