C989-0436 Screening compound: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one

C989-0436 Screening compound: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one
C989-0436 Screening compound: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C989-0436
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-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

C989-0436

Molecular Formula

C20H27N3O5S (C20 H27 N3 O5 S)

Compound Name

3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one

IUPAC name

3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-sulfonyl)-23-dihydro-13-benzoxazol-2-one

SMILES

CCC(CCCC1)N1C(CN(c(ccc(S(N1CCCC1)(=O)=O)c1)c1O1)C1=O)=O

InChI

InChI=1S/C20H27N3O5S/c1-2-15-7-3-4-12-22(15)19(24)14-23-17-9-8-16(13-18(17)28-20(23)25)29(26,27)21-10-5-6-11-21/h8-9,13,15H,2-7,10-12,14H2,1H3/t15-/m0/s1

InChI Key

YQXUHGCMJKFGKB-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14809393

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.176

Distribution Coefficient, logD

2.176

Water Solubility, LogSw

-2.82

Polar Surface Area

71.183

Acid Dissociation Constant (pKa)

22.43

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

C989-0436 in Drug Discovery

Included in Screening Libraries

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C989-0436 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C989-0436?
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What is the minimum amount of C989-0436 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C989-0436
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C989-0436
  • 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 C989-0436 available by request