8016-4564 Screening compound: 2'-amino-1,7',7'-trimethyl-2,5'-dioxo-1'-(5-{[3-(trifluoromethyl)benzyl]thio}-1,3,4-thiadiazol-2-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

8016-4564 Screening compound: 2'-amino-1,7',7'-trimethyl-2,5'-dioxo-1'-(5-{[3-(trifluoromethyl)benzyl]thio}-1,3,4-thiadiazol-2-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile
8016-4564 Screening compound: 2'-amino-1,7',7'-trimethyl-2,5'-dioxo-1'-(5-{[3-(trifluoromethyl)benzyl]thio}-1,3,4-thiadiazol-2-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4564
2'-amino-1,7',7'-trimethyl-2,5'-dioxo-1'-(5-{[3-(trifluoromethyl)benzyl]thio}-1,3,4-thiadiazol-2-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

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

8016-4564

Molecular Formula

C30H25F3N6O2S2 (C30 H25 F3 N6 O2 S2)

Compound Name

2'-amino-1,7',7'-trimethyl-2,5'-dioxo-1'-(5-{[3-(trifluoromethyl)benzyl]thio}-1,3,4-thiadiazol-2-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

IUPAC name

2'-amino-17'7'-trimethyl-25'-dioxo-1'-[5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-134-thiadiazol-2-yl]-125'6'7'8'-hexahydro-1'H-spiro[indole-34'-quinoline]-3'-carbonitrile

SMILES

CC(C)(C1)CC(N(c2nnc(SCc3cc(C(F)(F)F)ccc3)s2)C(N)=C(C2(c(cccc3)c3N3C)C3=O)C#N)=C2C1=O

InChI

InChI=1S/C30H25F3N6O2S2/c1-28(2)12-21-23(22(40)13-28)29(18-9-4-5-10-20(18)38(3)25(29)41)19(14-34)24(35)39(21)26-36-37-27(43-26)42-15-16-7-6-8-17(11-16)30(31,32)33/h4-11H,12-13,15,35H2,1-3H3/t29-/m1/s1

InChI Key

JCKUDIXTAWTFME-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD05856538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

622.69

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.900

Distribution Coefficient, logD

4.900

Water Solubility, LogSw

-4.87

Polar Surface Area

90.291

Acid Dissociation Constant (pKa)

16.89

Base Dissociation Constant (pKb)

-1.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

References: we are preparing a list of scientific research reports with 8016-4564 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4564
  • 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 8016-4564 available by request