E958-1051 Screening compound: N,N-diethyl-5-{2-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-amine

E958-1051 Screening compound: N,N-diethyl-5-{2-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-amine
E958-1051 Screening compound: N,N-diethyl-5-{2-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound E958-1051
N,N-diethyl-5-{2-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-amine

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

E958-1051

Molecular Formula

C21H28N6S (C21 H28 N6 S)

Compound Name

N,N-diethyl-5-{2-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-amine

IUPAC name

NN-diethyl-5-{2-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-134-thiadiazol-2-amine

SMILES

CCN(CC)c1nnc(-n2c(CN(CC3)CCN3c3ccccc3)ccc2)s1

InChI

InChI=1S/C21H28N6S/c1-3-25(4-2)20-22-23-21(28-20)27-12-8-11-19(27)17-24-13-15-26(16-14-24)18-9-6-5-7-10-18/h5-12H,3-4,13-17H2,1-2H3

InChI Key

YWJPHIMUYYDPRB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14932929

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.56

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.896

Distribution Coefficient, logD

3.895

Water Solubility, LogSw

-3.79

Polar Surface Area

35.631

Acid Dissociation Constant (pKa)

23.54

Base Dissociation Constant (pKb)

4.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

E958-1051 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 E958-1051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E958-1051?
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What is the minimum amount of E958-1051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E958-1051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E958-1051
  • 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 E958-1051 available by request