K788-6466 Screening compound: ethyl 4-({4-[cyclopentyl(methyl)amino]piperidine-1-carbothioyl}amino)benzoate

K788-6466 Screening compound: ethyl 4-({4-[cyclopentyl(methyl)amino]piperidine-1-carbothioyl}amino)benzoate
K788-6466 Screening compound: ethyl 4-({4-[cyclopentyl(methyl)amino]piperidine-1-carbothioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6466
ethyl 4-({4-[cyclopentyl(methyl)amino]piperidine-1-carbothioyl}amino)benzoate

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

K788-6466

Molecular Formula

C21H31N3O2S (C21 H31 N3 O2 S)

Compound Name

ethyl 4-({4-[cyclopentyl(methyl)amino]piperidine-1-carbothioyl}amino)benzoate

IUPAC name

ethyl 4-({4-[cyclopentyl(methyl)amino]piperidine-1-carbothioyl}amino)benzoate

SMILES

CCOC(c(cc1)ccc1NC(N(CC1)CCC1N(C)C1CCCC1)=S)=O

InChI

InChI=1S/C21H31N3O2S/c1-3-26-20(25)16-8-10-17(11-9-16)22-21(27)24-14-12-19(13-15-24)23(2)18-6-4-5-7-18/h8-11,18-19H,3-7,12-15H2,1-2H3,(H,22,27)

InChI Key

IGEBWLJXEZYSEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106504

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.794

Distribution Coefficient, logD

1.468

Water Solubility, LogSw

-4.39

Polar Surface Area

33.904

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

10.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

K788-6466 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 K788-6466 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6466?
Check Price and Availability of K788-6466, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K788-6466 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6466
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6466
  • 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 K788-6466 available by request