L694-0295 Screening compound: 3-ethyl-6-({4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one

L694-0295 Screening compound: 3-ethyl-6-({4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one
L694-0295 Screening compound: 3-ethyl-6-({4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound L694-0295
3-ethyl-6-({4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}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

L694-0295

Molecular Formula

C21H20F3N3O5S (C21 H20 F3 N3 O5 S)

Compound Name

3-ethyl-6-({4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one

IUPAC name

3-ethyl-6-({4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}sulfonyl)-23-dihydro-13-benzoxazol-2-one

SMILES

CCN(c(ccc(S(N(CC1)CCN1C(c1ccc(C(F)(F)F)cc1)=O)(=O)=O)c1)c1O1)C1=O

InChI

InChI=1S/C21H20F3N3O5S/c1-2-27-17-8-7-16(13-18(17)32-20(27)29)33(30,31)26-11-9-25(10-12-26)19(28)14-3-5-15(6-4-14)21(22,23)24/h3-8,13H,2,9-12H2,1H3

InChI Key

CMBFEVCKOUOCOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27470453

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.47

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

2.873

Distribution Coefficient, logD

2.873

Water Solubility, LogSw

-3.50

Polar Surface Area

71.230

Acid Dissociation Constant (pKa)

27.91

Base Dissociation Constant (pKb)

-3.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

L694-0295 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 L694-0295 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L694-0295?
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What is the minimum amount of L694-0295 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L694-0295
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L694-0295
  • 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 L694-0295 available by request