K788-8472 Screening compound: (2E)-6-(4-benzylpiperidine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one

K788-8472 Screening compound: (2E)-6-(4-benzylpiperidine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
K788-8472 Screening compound: (2E)-6-(4-benzylpiperidine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8472
(2E)-6-(4-benzylpiperidine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-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

K788-8472

Molecular Formula

C32H34N2O4S (C32 H34 N2 O4 S)

Compound Name

(2E)-6-(4-benzylpiperidine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one

IUPAC name

(2E)-6-(4-benzylpiperidine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-34-dihydro-2H-14-benzothiazin-3-one

SMILES

CCOc(ccc(/C=C1/Sc(ccc(C(N2CCC(Cc3ccccc3)CC2)=O)c2)c2N(C)C1=O)c1)c1OC

InChI

InChI=1S/C32H34N2O4S/c1-4-38-27-12-10-24(19-28(27)37-3)20-30-32(36)33(2)26-21-25(11-13-29(26)39-30)31(35)34-16-14-23(15-17-34)18-22-8-6-5-7-9-22/h5-13,19-21,23H,4,14-18H2,1-3H3

InChI Key

LXUPGNZDILPKMJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107816

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.7

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.606

Distribution Coefficient, logD

5.606

Water Solubility, LogSw

-5.55

Polar Surface Area

46.324

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

K788-8472 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 K788-8472 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8472?
Check Price and Availability of K788-8472, 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 K788-8472 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8472
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8472
  • 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 K788-8472 available by request