C989-0464 Screening compound: N-(2,5-dimethoxyphenyl)-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide

C989-0464 Screening compound: N-(2,5-dimethoxyphenyl)-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide
C989-0464 Screening compound: N-(2,5-dimethoxyphenyl)-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C989-0464
N-(2,5-dimethoxyphenyl)-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]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

C989-0464

Molecular Formula

C21H23N3O7S (C21 H23 N3 O7 S)

Compound Name

N-(2,5-dimethoxyphenyl)-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide

IUPAC name

N-(25-dimethoxyphenyl)-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-23-dihydro-13-benzoxazol-3-yl]acetamide

SMILES

COc(cc1)cc(NC(CN(c(ccc(S(N2CCCC2)(=O)=O)c2)c2O2)C2=O)=O)c1OC

InChI

InChI=1S/C21H23N3O7S/c1-29-14-5-8-18(30-2)16(11-14)22-20(25)13-24-17-7-6-15(12-19(17)31-21(24)26)32(27,28)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,25)

InChI Key

DQLABJFETBPQAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809408

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.183

Distribution Coefficient, logD

2.183

Water Solubility, LogSw

-3.04

Polar Surface Area

92.770

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C989-0464 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C989-0464 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C989-0464?
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What is the minimum amount of C989-0464 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C989-0464
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C989-0464
  • 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 C989-0464 available by request