8013-3637 Screening compound: 2-[(4-methyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide

8013-3637 Screening compound: 2-[(4-methyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide
8013-3637 Screening compound: 2-[(4-methyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3637
2-[(4-methyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide

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

8013-3637

Molecular Formula

C21H23N5O2S (C21 H23 N5 O2 S)

Compound Name

2-[(4-methyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide

IUPAC name

2-{12'-methyl-11'-oxo-12'14'15'17'-tetraazaspiro[cyclohexane-19'-tetracyclo[8.7.0.0^{27}.0^{1317}]heptadecane]-1'(10')2'(7')3'5'13'15'-hexaen-16'-ylsulfanyl}acetamide

SMILES

CN(c(n1C2=C3C4(CCCCC4)Cc4c2cccc4)nnc1SCC(N)=O)C3=O

InChI

InChI=1S/C21H23N5O2S/c1-25-18(28)16-17(26-19(25)23-24-20(26)29-12-15(22)27)14-8-4-3-7-13(14)11-21(16)9-5-2-6-10-21/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,22,27)

InChI Key

YIUCHZVTABFAAU-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.445

Distribution Coefficient, logD

2.445

Water Solubility, LogSw

-2.69

Polar Surface Area

73.084

Acid Dissociation Constant (pKa)

15.73

Base Dissociation Constant (pKb)

-0.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.86

References: we are preparing a list of scientific research reports with 8013-3637 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3637?
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What is the minimum amount of 8013-3637 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3637
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3637
  • 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 8013-3637 available by request