D216-2039 Screening compound: 4-(azocan-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

D216-2039 Screening compound: 4-(azocan-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
D216-2039 Screening compound: 4-(azocan-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D216-2039
4-(azocan-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

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

D216-2039

Molecular Formula

C14H19F3N4O2S (C14 H19 F3 N4 O2 S)

Compound Name

4-(azocan-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

IUPAC name

4-(azocan-1-yl)-4-oxo-N-[5-(trifluoromethyl)-134-thiadiazol-2-yl]butanamide

SMILES

O=C(CCC(N1CCCCCCC1)=O)Nc1nnc(C(F)(F)F)s1

InChI

InChI=1S/C14H19F3N4O2S/c15-14(16,17)12-19-20-13(24-12)18-10(22)6-7-11(23)21-8-4-2-1-3-5-9-21/h1-9H2,(H,18,20,22)

InChI Key

JWMCDMSUMIGDMK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14814562

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.519

Distribution Coefficient, logD

0.496

Water Solubility, LogSw

-2.67

Polar Surface Area

63.385

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

6.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

71.40

D216-2039 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D216-2039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D216-2039?
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What is the minimum amount of D216-2039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D216-2039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D216-2039
  • 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 D216-2039 available by request