C852-0493 Screening compound: N-[2-(azepan-1-yl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

C852-0493 Screening compound: N-[2-(azepan-1-yl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide
C852-0493 Screening compound: N-[2-(azepan-1-yl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C852-0493
N-[2-(azepan-1-yl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

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

C852-0493

Molecular Formula

C26H36N4O3 (C26 H36 N4 O3)

Compound Name

N-[2-(azepan-1-yl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

IUPAC name

N-[2-(azepan-1-yl)ethyl]-4-({[2-(4-methylpiperidin-1-yl)-34-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

SMILES

CC(CC1)CCN1C(C(C1=O)=O)=C1NCc(cc1)ccc1C(NCCN1CCCCCC1)=O

InChI

InChI=1S/C26H36N4O3/c1-19-10-15-30(16-11-19)23-22(24(31)25(23)32)28-18-20-6-8-21(9-7-20)26(33)27-12-17-29-13-4-2-3-5-14-29/h6-9,19,28H,2-5,10-18H2,1H3,(H,27,33)

InChI Key

YPPSRQDVHVMBDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800723

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.757

Distribution Coefficient, logD

1.781

Water Solubility, LogSw

-3.10

Polar Surface Area

69.427

Acid Dissociation Constant (pKa)

9.30

Base Dissociation Constant (pKb)

8.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.69

C852-0493 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 C852-0493 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C852-0493?
Check Price and Availability of C852-0493, 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 C852-0493 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C852-0493
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C852-0493
  • 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 C852-0493 available by request