S545-0330 Screening compound: 2-cyclopentyl-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]ethan-1-one
Chemical Structure Depiction of ChemDiv screening compound S545-0330
2-cyclopentyl-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azepan-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
S545-0330
Molecular Formula
C18H27N3O2 (C18 H27 N3 O2)
Compound Name
2-cyclopentyl-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]ethan-1-one
IUPAC name
2-cyclopentyl-1-[2-(3-cyclopropyl-124-oxadiazol-5-yl)azepan-1-yl]ethan-1-one
SMILES
O=C(CC1CCCC1)N(CCCCC1)C1c1nc(C2CC2)no1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
317.43
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
4.098
Distribution Coefficient, logD
4.098
Water Solubility, LogSw
-4.01
Polar Surface Area
48.871
Acid Dissociation Constant (pKa)
24.23
Base Dissociation Constant (pKb)
-1.29
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
83.33
S545-0330 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
CNS MPO Library (28609 compounds)
Protein-Protein Interaction Library (218420 compounds)
Anti-HIV1 Library (19540 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- Nervous system
- Antiviral
- Infections
- Immune system
- PPI modulators
- Cyclic compounds
References: we are preparing a list of scientific research reports with S545-0330 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)