C989-0314 Screening compound: 6-(azepane-1-sulfonyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-benzoxazol-2-one

C989-0314 Screening compound: 6-(azepane-1-sulfonyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-benzoxazol-2-one
C989-0314 Screening compound: 6-(azepane-1-sulfonyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-benzoxazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C989-0314
6-(azepane-1-sulfonyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-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

C989-0314

Molecular Formula

C21H29N3O5S (C21 H29 N3 O5 S)

Compound Name

6-(azepane-1-sulfonyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-benzoxazol-2-one

IUPAC name

6-(azepane-1-sulfonyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-23-dihydro-13-benzoxazol-2-one

SMILES

CC(CC1)CCN1C(CN(c(ccc(S(N1CCCCCC1)(=O)=O)c1)c1O1)C1=O)=O

InChI

InChI=1S/C21H29N3O5S/c1-16-8-12-22(13-9-16)20(25)15-24-18-7-6-17(14-19(18)29-21(24)26)30(27,28)23-10-4-2-3-5-11-23/h6-7,14,16H,2-5,8-13,15H2,1H3

InChI Key

UHULBVMAISWMNW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809349

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.585

Distribution Coefficient, logD

2.585

Water Solubility, LogSw

-3.17

Polar Surface Area

71.501

Acid Dissociation Constant (pKa)

21.85

Base Dissociation Constant (pKb)

5.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

C989-0314 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 C989-0314 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C989-0314?
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What is the minimum amount of C989-0314 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C989-0314
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C989-0314
  • 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 C989-0314 available by request