3405-0052 Screening compound: 2-ethoxy-4-(piperidine-1-carbothioyl)phenyl 4-nitrobenzoate

3405-0052 Screening compound: 2-ethoxy-4-(piperidine-1-carbothioyl)phenyl 4-nitrobenzoate
3405-0052 Screening compound: 2-ethoxy-4-(piperidine-1-carbothioyl)phenyl 4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3405-0052
2-ethoxy-4-(piperidine-1-carbothioyl)phenyl 4-nitrobenzoate

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

3405-0052

Molecular Formula

C21H22N2O5S (C21 H22 N2 O5 S)

Compound Name

2-ethoxy-4-(piperidine-1-carbothioyl)phenyl 4-nitrobenzoate

IUPAC name

2-ethoxy-4-(piperidine-1-carbothioyl)phenyl 4-nitrobenzoate

SMILES

CCOc(cc(cc1)C(N2CCCCC2)=S)c1OC(c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C21H22N2O5S/c1-2-27-19-14-16(20(29)22-12-4-3-5-13-22)8-11-18(19)28-21(24)15-6-9-17(10-7-15)23(25)26/h6-11,14H,2-5,12-13H2,1H3

InChI Key

KAUGMVNLIHSBIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01062227

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.557

Distribution Coefficient, logD

4.557

Water Solubility, LogSw

-4.45

Polar Surface Area

63.243

Acid Dissociation Constant (pKa)

27.87

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

3405-0052 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 3405-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3405-0052?
Check Price and Availability of 3405-0052, 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 3405-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3405-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3405-0052
  • 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 3405-0052 available by request