8008-1456 Screening compound: ethyl 4-{[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperazine-1-carboxylate

8008-1456 Screening compound: ethyl 4-{[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperazine-1-carboxylate
8008-1456 Screening compound: ethyl 4-{[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-1456
ethyl 4-{[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperazine-1-carboxylate

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

8008-1456

Molecular Formula

C20H23N5O3S (C20 H23 N5 O3 S)

Compound Name

ethyl 4-{[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperazine-1-carboxylate

IUPAC name

ethyl 4-{[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-45-dihydro-1H-124-triazol-1-yl]methyl}piperazine-1-carboxylate

SMILES

CCOC(N1CCN(CN(C2=S)N=C(c3ccco3)N2c2ccccc2)CC1)=O

InChI

InChI=1S/C20H23N5O3S/c1-2-27-20(26)23-12-10-22(11-13-23)15-24-19(29)25(16-7-4-3-5-8-16)18(21-24)17-9-6-14-28-17/h3-9,14H,2,10-13,15H2,1H3

InChI Key

ADINRCAMMCYSSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01207088

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.714

Distribution Coefficient, logD

2.687

Water Solubility, LogSw

-2.79

Polar Surface Area

55.012

Acid Dissociation Constant (pKa)

29.90

Base Dissociation Constant (pKb)

6.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

8008-1456 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 8008-1456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-1456?
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What is the minimum amount of 8008-1456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-1456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-1456
  • 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 8008-1456 available by request