4554-6450 Screening compound: 2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-cyclohexylacetamide

4554-6450 Screening compound: 2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-cyclohexylacetamide
4554-6450 Screening compound: 2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-cyclohexylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-6450
2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-cyclohexylacetamide

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

4554-6450

Molecular Formula

C20H22FN3O2S (C20 H22 FN3 O2 S)

Compound Name

2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-cyclohexylacetamide

IUPAC name

2-{[3-cyano-4-(2-fluorophenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}-N-cyclohexylacetamide

SMILES

N#CC(C(CC(N1)=O)c(cccc2)c2F)=C1SCC(NC1CCCCC1)=O

InChI

InChI=1S/C20H22FN3O2S/c21-17-9-5-4-8-14(17)15-10-18(25)24-20(16(15)11-22)27-12-19(26)23-13-6-2-1-3-7-13/h4-5,8-9,13,15H,1-3,6-7,10,12H2,(H,23,26)(H,24,25)/t15-/m1/s1

InChI Key

XEHNEMMPEFGSAQ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03723865

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.008

Distribution Coefficient, logD

2.969

Water Solubility, LogSw

-3.32

Polar Surface Area

65.112

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

5.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

4554-6450 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 4554-6450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-6450?
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What is the minimum amount of 4554-6450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-6450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-6450
  • 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 4554-6450 available by request