8017-0614 Screening compound: 3-[4-(1,3-benzothiazol-2-yl)piperidino]-1-(5-methyl-3-isoxazolyl)dihydro-1H-pyrrole-2,5-dione

8017-0614 Screening compound: 3-[4-(1,3-benzothiazol-2-yl)piperidino]-1-(5-methyl-3-isoxazolyl)dihydro-1H-pyrrole-2,5-dione
8017-0614 Screening compound: 3-[4-(1,3-benzothiazol-2-yl)piperidino]-1-(5-methyl-3-isoxazolyl)dihydro-1H-pyrrole-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0614
3-[4-(1,3-benzothiazol-2-yl)piperidino]-1-(5-methyl-3-isoxazolyl)dihydro-1H-pyrrole-2,5-dione

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

8017-0614

Molecular Formula

C20H20N4O3S (C20 H20 N4 O3 S)

Compound Name

3-[4-(1,3-benzothiazol-2-yl)piperidino]-1-(5-methyl-3-isoxazolyl)dihydro-1H-pyrrole-2,5-dione

IUPAC name

3-[4-(13-benzothiazol-2-yl)piperidin-1-yl]-1-(5-methyl-12-oxazol-3-yl)pyrrolidine-25-dione

SMILES

Cc1cc(N(C(CC2N(CC3)CCC3c3nc(cccc4)c4s3)=O)C2=O)no1

InChI

InChI=1S/C20H20N4O3S/c1-12-10-17(22-27-12)24-18(25)11-15(20(24)26)23-8-6-13(7-9-23)19-21-14-4-2-3-5-16(14)28-19/h2-5,10,13,15H,6-9,11H2,1H3/t15-/m0/s1

InChI Key

MAAFYGBTMCQWFS-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD06013775

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.579

Distribution Coefficient, logD

2.578

Water Solubility, LogSw

-2.87

Polar Surface Area

62.129

Acid Dissociation Constant (pKa)

17.72

Base Dissociation Constant (pKb)

4.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8017-0614 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8017-0614 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0614?
Check Price and Availability of 8017-0614, 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 8017-0614 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0614
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0614
  • 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 8017-0614 available by request