C200-1718 Screening compound: 1,4-dimethyl 2-({4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl}amino)benzene-1,4-dicarboxylate

C200-1718 Screening compound: 1,4-dimethyl 2-({4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl}amino)benzene-1,4-dicarboxylate
C200-1718 Screening compound: 1,4-dimethyl 2-({4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl}amino)benzene-1,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C200-1718
1,4-dimethyl 2-({4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl}amino)benzene-1,4-dicarboxylate

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

C200-1718

Molecular Formula

C22H22F3N3O4S (C22 H22 F3 N3 O4 S)

Compound Name

1,4-dimethyl 2-({4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl}amino)benzene-1,4-dicarboxylate

IUPAC name

14-dimethyl 2-({4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl}amino)benzene-14-dicarboxylate

SMILES

COC(c(cc1)cc(NC(N(CC2)CCN2c2cc(C(F)(F)F)ccc2)=S)c1C(OC)=O)=O

InChI

InChI=1S/C22H22F3N3O4S/c1-31-19(29)14-6-7-17(20(30)32-2)18(12-14)26-21(33)28-10-8-27(9-11-28)16-5-3-4-15(13-16)22(23,24)25/h3-7,12-13H,8-11H2,1-2H3,(H,26,33)

InChI Key

NXUNCCPABRBSEQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14726201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.821

Distribution Coefficient, logD

4.820

Water Solubility, LogSw

-4.60

Polar Surface Area

56.047

Acid Dissociation Constant (pKa)

10.59

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

C200-1718 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C200-1718 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C200-1718?
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What is the minimum amount of C200-1718 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C200-1718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C200-1718
  • 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 C200-1718 available by request