D345-0347 Screening compound: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenoxy)ethan-1-one

D345-0347 Screening compound: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenoxy)ethan-1-one
D345-0347 Screening compound: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenoxy)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D345-0347
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenoxy)ethan-1-one

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

D345-0347

Molecular Formula

C20H19N3O4S (C20 H19 N3 O4 S)

Compound Name

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenoxy)ethan-1-one

IUPAC name

1-[4-(13-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenoxy)ethan-1-one

SMILES

[O-][N+](c(cc1)ccc1OCC(N(CC1)CCC1c1nc(cccc2)c2s1)=O)=O

InChI

InChI=1S/C20H19N3O4S/c24-19(13-27-16-7-5-15(6-8-16)23(25)26)22-11-9-14(10-12-22)20-21-17-3-1-2-4-18(17)28-20/h1-8,14H,9-13H2

InChI Key

KKMZVLZKRVQRTJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08545062

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.615

Distribution Coefficient, logD

3.615

Water Solubility, LogSw

-3.55

Polar Surface Area

66.689

Acid Dissociation Constant (pKa)

25.23

Base Dissociation Constant (pKb)

0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

D345-0347 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 D345-0347 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D345-0347?
Check Price and Availability of D345-0347, 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 D345-0347 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D345-0347
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D345-0347
  • 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 D345-0347 available by request