SB54-0331 Screening compound: [(3S,4S)-1-(4-isopropylbenzyl)-4-(5-isopropyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether

SB54-0331 Screening compound: [(3S,4S)-1-(4-isopropylbenzyl)-4-(5-isopropyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether
SB54-0331 Screening compound: [(3S,4S)-1-(4-isopropylbenzyl)-4-(5-isopropyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound SB54-0331
[(3S,4S)-1-(4-isopropylbenzyl)-4-(5-isopropyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether

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

SB54-0331

Molecular Formula

C21H31N3O2 (C21 H31 N3 O2)

Compound Name

[(3S,4S)-1-(4-isopropylbenzyl)-4-(5-isopropyl-1,3,4-oxadiazol-2-yl)tetrahydro-1H-pyrrol-3-yl]methyl methyl ether

IUPAC name

2-[(3S4S)-4-(methoxymethyl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-5-(propan-2-yl)-134-oxadiazole

SMILES

CC(C)c1nnc([C@@H]2[C@@H](COC)CN(Cc3ccc(C(C)C)cc3)C2)o1

InChI

InChI=1S/C21H31N3O2/c1-14(2)17-8-6-16(7-9-17)10-24-11-18(13-25-5)19(12-24)21-23-22-20(26-21)15(3)4/h6-9,14-15,18-19H,10-13H2,1-5H3/t18-,19+/m1/s1

InChI Key

OOOJVYNAUBEZIN-MOPGFXCFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.155

Distribution Coefficient, logD

1.399

Water Solubility, LogSw

-4.22

Polar Surface Area

43.143

Acid Dissociation Constant (pKa)

23.53

Base Dissociation Constant (pKb)

10.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

SB54-0331 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB54-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB54-0331?
Check Price and Availability of SB54-0331, 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 SB54-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB54-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB54-0331
  • 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 SB54-0331 available by request