S694-0002 Screening compound: 5-methyl-2-tetrahydro-2H-pyran-4-yl-1-tetrahydro-1H-pyrrol-3-yl-1H-imidazole

S694-0002 Screening compound: 5-methyl-2-tetrahydro-2H-pyran-4-yl-1-tetrahydro-1H-pyrrol-3-yl-1H-imidazole
S694-0002 Screening compound: 5-methyl-2-tetrahydro-2H-pyran-4-yl-1-tetrahydro-1H-pyrrol-3-yl-1H-imidazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S694-0002
5-methyl-2-tetrahydro-2H-pyran-4-yl-1-tetrahydro-1H-pyrrol-3-yl-1H-imidazole

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

S694-0002

Molecular Formula

C13H21N3O (C13 H21 N3 O)

Compound Name

5-methyl-2-tetrahydro-2H-pyran-4-yl-1-tetrahydro-1H-pyrrol-3-yl-1H-imidazole

IUPAC name

n/a

SMILES

Cc1cnc(C2CCOCC2)n1C1CNCC1

InChI

InChI=1S/C13H21N3O/c1-10-8-15-13(11-3-6-17-7-4-11)16(10)12-2-5-14-9-12/h8,11-12,14H,2-7,9H2,1H3/t12-/m0/s1

InChI Key

NVAWAKPRDOAWIS-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD28897978

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

235.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

0.829

Distribution Coefficient, logD

-1.172

Water Solubility, LogSw

-1.44

Polar Surface Area

32.086

Acid Dissociation Constant (pKa)

23.25

Base Dissociation Constant (pKb)

9.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

76.90

S694-0002 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S694-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S694-0002?
Check Price and Availability of S694-0002, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S694-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S694-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S694-0002
  • 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 S694-0002 available by request