S845-0082 Screening compound: 2-cyclohexyl-1-[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethan-1-one

S845-0082 Screening compound: 2-cyclohexyl-1-[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethan-1-one
S845-0082 Screening compound: 2-cyclohexyl-1-[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S845-0082
2-cyclohexyl-1-[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethan-1-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

S845-0082

Molecular Formula

C19H30N4O (C19 H30 N4 O)

Compound Name

2-cyclohexyl-1-[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethan-1-one

IUPAC name

2-cyclohexyl-1-[2-(4-cyclopentyl-4H-124-triazol-3-yl)pyrrolidin-1-yl]ethan-1-one

SMILES

O=C(CC1CCCCC1)N(CCC1)C1c1nncn1C1CCCC1

InChI

InChI=1S/C19H30N4O/c24-18(13-15-7-2-1-3-8-15)22-12-6-11-17(22)19-21-20-14-23(19)16-9-4-5-10-16/h14-17H,1-13H2/t17-/m0/s1

InChI Key

NQBMILHZFBXNLO-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD32228161

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.47

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

3.092

Distribution Coefficient, logD

3.092

Water Solubility, LogSw

-2.94

Polar Surface Area

41.354

Acid Dissociation Constant (pKa)

18.72

Base Dissociation Constant (pKb)

1.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

84.21

S845-0082 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S845-0082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S845-0082?
Check Price and Availability of S845-0082, 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 S845-0082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S845-0082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S845-0082
  • 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 S845-0082 available by request