4618-0168 Screening compound: 6-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

4618-0168 Screening compound: 6-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
4618-0168 Screening compound: 6-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4618-0168
6-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-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

4618-0168

Molecular Formula

C17H13F3N2O5S (C17 H13 F3 N2 O5 S)

Compound Name

6-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

IUPAC name

6-(2H-13-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-13-diazinan-2-one

SMILES

OC(C(C(c(cc1)cc2c1OCO2)N1)C(c2cccs2)=O)(C(F)(F)F)NC1=O

InChI

InChI=1S/C17H13F3N2O5S/c18-17(19,20)16(25)12(14(23)11-2-1-5-28-11)13(21-15(24)22-16)8-3-4-9-10(6-8)27-7-26-9/h1-6,12-13,25H,7H2,(H2,21,22,24)

InChI Key

BLUSYAKAHOJHAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03045133

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.718

Distribution Coefficient, logD

2.718

Water Solubility, LogSw

-3.08

Polar Surface Area

84.756

Acid Dissociation Constant (pKa)

10.74

Base Dissociation Constant (pKb)

-2.33

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

29.40

4618-0168 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 4618-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4618-0168?
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What is the minimum amount of 4618-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4618-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4618-0168
  • 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 4618-0168 available by request