3946-1718 Screening compound: N-(3-chlorophenyl)-4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazine-1-carbothioamide

3946-1718 Screening compound: N-(3-chlorophenyl)-4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazine-1-carbothioamide
3946-1718 Screening compound: N-(3-chlorophenyl)-4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3946-1718
N-(3-chlorophenyl)-4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazine-1-carbothioamide

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

3946-1718

Molecular Formula

C26H29ClN4O2S (C26 H29 ClN4 O2 S)

Compound Name

N-(3-chlorophenyl)-4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazine-1-carbothioamide

IUPAC name

N-(3-chlorophenyl)-4-(2-{[(26-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazine-1-carbothioamide

SMILES

O=C(CC(CC1=O)c2ccccc2)C1=CNCCN(CC1)CCN1C(Nc1cccc(Cl)c1)=S

InChI

InChI=1S/C26H29ClN4O2S/c27-21-7-4-8-22(17-21)29-26(34)31-13-11-30(12-14-31)10-9-28-18-23-24(32)15-20(16-25(23)33)19-5-2-1-3-6-19/h1-8,17-18,20,28H,9-16H2,(H,29,34)

InChI Key

JIWSLXVUUBSAJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14709346

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.06

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.881

Distribution Coefficient, logD

3.360

Water Solubility, LogSw

-4.37

Polar Surface Area

54.046

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

7.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

3946-1718 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3946-1718 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3946-1718?
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What is the minimum amount of 3946-1718 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3946-1718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3946-1718
  • 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 3946-1718 available by request