8289-3945 Screening compound: N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-nitro-4-(pyrrolidin-1-yl)benzamide

8289-3945 Screening compound: N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-nitro-4-(pyrrolidin-1-yl)benzamide
8289-3945 Screening compound: N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-nitro-4-(pyrrolidin-1-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8289-3945
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-nitro-4-(pyrrolidin-1-yl)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

8289-3945

Molecular Formula

C25H22N4O3S (C25 H22 N4 O3 S)

Compound Name

N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-nitro-4-(pyrrolidin-1-yl)benzamide

IUPAC name

N-[3-(13-benzothiazol-2-yl)-2-methylphenyl]-3-nitro-4-(pyrrolidin-1-yl)benzamide

SMILES

Cc(c(NC(c(cc1)cc([N+]([O-])=O)c1N1CCCC1)=O)ccc1)c1-c1nc(cccc2)c2s1

InChI

InChI=1S/C25H22N4O3S/c1-16-18(25-27-20-8-2-3-10-23(20)33-25)7-6-9-19(16)26-24(30)17-11-12-21(22(15-17)29(31)32)28-13-4-5-14-28/h2-3,6-12,15H,4-5,13-14H2,1H3,(H,26,30)

InChI Key

UIWLHJMPWUSBTM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05661425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.785

Distribution Coefficient, logD

5.784

Water Solubility, LogSw

-5.46

Polar Surface Area

68.679

Acid Dissociation Constant (pKa)

10.13

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

8289-3945 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 8289-3945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8289-3945?
Check Price and Availability of 8289-3945, 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 8289-3945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8289-3945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8289-3945
  • 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 8289-3945 available by request