4061-0087 Screening compound: N-(4-{[4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazol-5-yl]amino}phenyl)acetamide

4061-0087 Screening compound: N-(4-{[4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazol-5-yl]amino}phenyl)acetamide
4061-0087 Screening compound: N-(4-{[4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazol-5-yl]amino}phenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4061-0087
N-(4-{[4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazol-5-yl]amino}phenyl)acetamide

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

4061-0087

Molecular Formula

C19H20N6O4 (C19 H20 N6 O4)

Compound Name

N-(4-{[4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazol-5-yl]amino}phenyl)acetamide

IUPAC name

N-(4-{[4-nitro-7-(piperidin-1-yl)-213-benzoxadiazol-5-yl]amino}phenyl)acetamide

SMILES

CC(Nc(cc1)ccc1Nc(cc(c1nonc11)N2CCCCC2)c1[N+]([O-])=O)=O

InChI

InChI=1S/C19H20N6O4/c1-12(26)20-13-5-7-14(8-6-13)21-15-11-16(24-9-3-2-4-10-24)17-18(23-29-22-17)19(15)25(27)28/h5-8,11,21H,2-4,9-10H2,1H3,(H,20,26)

InChI Key

NIHZPGVMCFPXOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03138520

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.567

Distribution Coefficient, logD

4.567

Water Solubility, LogSw

-4.43

Polar Surface Area

104.506

Acid Dissociation Constant (pKa)

13.08

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

4061-0087 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4061-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4061-0087?
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What is the minimum amount of 4061-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4061-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4061-0087
  • 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 4061-0087 available by request