S951-0251 Screening compound: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{2-[2-oxo-1,3-benzoxazol-3(2H)-yl]acetyl}-2-piperazinecarboxamide

S951-0251 Screening compound: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{2-[2-oxo-1,3-benzoxazol-3(2H)-yl]acetyl}-2-piperazinecarboxamide
S951-0251 Screening compound: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{2-[2-oxo-1,3-benzoxazol-3(2H)-yl]acetyl}-2-piperazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S951-0251
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{2-[2-oxo-1,3-benzoxazol-3(2H)-yl]acetyl}-2-piperazinecarboxamide

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

S951-0251

Molecular Formula

C23H20F3N5O4 (C23 H20 F3 N5 O4)

Compound Name

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-{2-[2-oxo-1,3-benzoxazol-3(2H)-yl]acetyl}-2-piperazinecarboxamide

IUPAC name

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-[2-(2-oxo-23-dihydro-13-benzoxazol-3-yl)acetyl]piperazine-2-carboxamide

SMILES

CNC(C(CN(CC1)C(CN(c(cccc2)c2O2)C2=O)=O)N1c(cc1)cc(C(F)(F)F)c1C#N)=O

InChI

InChI=1S/C23H20F3N5O4/c1-28-21(33)18-12-29(20(32)13-31-17-4-2-3-5-19(17)35-22(31)34)8-9-30(18)15-7-6-14(11-27)16(10-15)23(24,25)26/h2-7,10,18H,8-9,12-13H2,1H3,(H,28,33)/t18-/m0/s1

InChI Key

BURQKBMCSXAMEN-SFHVURJKSA-N

MDL Number (MFCD)

MFCD32229450

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.562

Distribution Coefficient, logD

1.562

Water Solubility, LogSw

-2.68

Polar Surface Area

84.239

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

4.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.43

S951-0251 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Androgen Receptor Antagonists Library (4240 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S951-0251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S951-0251?
Check Price and Availability of S951-0251, 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 S951-0251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S951-0251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S951-0251
  • 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 S951-0251 available by request