S695-1704 Screening compound: 1-[3-(2-isopropyl-1H-imidazol-1-yl)-1-azetanyl]-2-(4-pyridyl)-1-ethanone

S695-1704 Screening compound: 1-[3-(2-isopropyl-1H-imidazol-1-yl)-1-azetanyl]-2-(4-pyridyl)-1-ethanone
S695-1704 Screening compound: 1-[3-(2-isopropyl-1H-imidazol-1-yl)-1-azetanyl]-2-(4-pyridyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S695-1704
1-[3-(2-isopropyl-1H-imidazol-1-yl)-1-azetanyl]-2-(4-pyridyl)-1-ethanone

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

S695-1704

Molecular Formula

C16H20N4O (C16 H20 N4 O)

Compound Name

1-[3-(2-isopropyl-1H-imidazol-1-yl)-1-azetanyl]-2-(4-pyridyl)-1-ethanone

IUPAC name

1-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]azetidin-1-yl}-2-(pyridin-4-yl)ethan-1-one

SMILES

CC(C)c1nccn1C(C1)CN1C(Cc1ccncc1)=O

InChI

InChI=1S/C16H20N4O/c1-12(2)16-18-7-8-20(16)14-10-19(11-14)15(21)9-13-3-5-17-6-4-13/h3-8,12,14H,9-11H2,1-2H3

InChI Key

XIXNKOBTPGGBLS-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

284.36

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.890

Distribution Coefficient, logD

-0.893

Water Solubility, LogSw

-0.96

Polar Surface Area

37.595

Acid Dissociation Constant (pKa)

18.45

Base Dissociation Constant (pKb)

9.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.75

S695-1704 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with S695-1704 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S695-1704?
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What is the minimum amount of S695-1704 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S695-1704
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S695-1704
  • 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 S695-1704 available by request