C592-3031 Screening compound: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

C592-3031 Screening compound: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
C592-3031 Screening compound: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3031
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-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

C592-3031

Molecular Formula

C20H18F3N7OS2 (C20 H18 F3 N7 OS2)

Compound Name

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

IUPAC name

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

SMILES

Cc1nnc(NC(CSc2nnc(Cc3cccn3C)n2-c2cc(C(F)(F)F)ccc2)=O)s1

InChI

InChI=1S/C20H18F3N7OS2/c1-12-25-27-18(33-12)24-17(31)11-32-19-28-26-16(10-14-7-4-8-29(14)2)30(19)15-6-3-5-13(9-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,27,31)

InChI Key

AAMKTOXFXJBWPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05903238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.54

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

3.489

Distribution Coefficient, logD

3.448

Water Solubility, LogSw

-3.95

Polar Surface Area

75.087

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

4.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C592-3031 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C592-3031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3031?
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What is the minimum amount of C592-3031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3031
  • 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 C592-3031 available by request