8015-8096 Screening compound: 2-amino-4-(2-methoxyphenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

8015-8096 Screening compound: 2-amino-4-(2-methoxyphenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
8015-8096 Screening compound: 2-amino-4-(2-methoxyphenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-8096
2-amino-4-(2-methoxyphenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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

8015-8096

Molecular Formula

C27H22F3N5O2S2 (C27 H22 F3 N5 O2 S2)

Compound Name

2-amino-4-(2-methoxyphenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-4-(2-methoxyphenyl)-5-oxo-1-[5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-134-thiadiazol-2-yl]-145678-hexahydroquinoline-3-carbonitrile

SMILES

COc1c(C2C(C#N)=C(N)N(c3nnc(SCc4cc(C(F)(F)F)ccc4)s3)C(CCC3)=C2C3=O)cccc1

InChI

InChI=1S/C27H22F3N5O2S2/c1-37-21-11-3-2-8-17(21)22-18(13-31)24(32)35(19-9-5-10-20(36)23(19)22)25-33-34-26(39-25)38-14-15-6-4-7-16(12-15)27(28,29)30/h2-4,6-8,11-12,22H,5,9-10,14,32H2,1H3/t22-/m0/s1

InChI Key

CNQWVNRUEQXTEH-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD05258539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.203

Distribution Coefficient, logD

5.203

Water Solubility, LogSw

-5.13

Polar Surface Area

82.416

Acid Dissociation Constant (pKa)

16.38

Base Dissociation Constant (pKb)

-6.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.93

References: we are preparing a list of scientific research reports with 8015-8096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-8096?
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What is the minimum amount of 8015-8096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-8096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-8096
  • 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 8015-8096 available by request