S794-0049 Screening compound: 1,3-dimethyl-4-[1-(3-methylbutanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

S794-0049 Screening compound: 1,3-dimethyl-4-[1-(3-methylbutanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
S794-0049 Screening compound: 1,3-dimethyl-4-[1-(3-methylbutanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S794-0049
1,3-dimethyl-4-[1-(3-methylbutanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-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

S794-0049

Molecular Formula

C14H24N4O2 (C14 H24 N4 O2)

Compound Name

1,3-dimethyl-4-[1-(3-methylbutanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

IUPAC name

13-dimethyl-4-[1-(3-methylbutanoyl)piperidin-4-yl]-45-dihydro-1H-124-triazol-5-one

SMILES

CC(C)CC(N(CC1)CCC1N(C(C)=NN1C)C1=O)=O

InChI

InChI=1S/C14H24N4O2/c1-10(2)9-13(19)17-7-5-12(6-8-17)18-11(3)15-16(4)14(18)20/h10,12H,5-9H2,1-4H3

InChI Key

DHEVTKOXXYNQOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31995482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

280.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.637

Distribution Coefficient, logD

1.636

Water Solubility, LogSw

-1.64

Polar Surface Area

46.554

Acid Dissociation Constant (pKa)

24.32

Base Dissociation Constant (pKb)

3.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

78.57

S794-0049 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S794-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S794-0049?
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What is the minimum amount of S794-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S794-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S794-0049
  • 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 S794-0049 available by request