D216-2041 Screening compound: N'-[(oxolan-2-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

D216-2041 Screening compound: N'-[(oxolan-2-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
D216-2041 Screening compound: N'-[(oxolan-2-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D216-2041
N'-[(oxolan-2-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

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

D216-2041

Molecular Formula

C12H15F3N4O3S (C12 H15 F3 N4 O3 S)

Compound Name

N'-[(oxolan-2-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

IUPAC name

N'-[(oxolan-2-yl)methyl]-N-[5-(trifluoromethyl)-134-thiadiazol-2-yl]butanediamide

SMILES

O=C(CCC(Nc1nnc(C(F)(F)F)s1)=O)NCC1OCCC1

InChI

InChI=1S/C12H15F3N4O3S/c13-12(14,15)10-18-19-11(23-10)17-9(21)4-3-8(20)16-6-7-2-1-5-22-7/h7H,1-6H2,(H,16,20)(H,17,19,21)/t7-/m1/s1

InChI Key

RNXCXLOLRZJGEQ-SSDOTTSWSA-N

MDL Number (MFCD)

MFCD14814564

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.390

Distribution Coefficient, logD

-1.633

Water Solubility, LogSw

-1.78

Polar Surface Area

79.787

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

4.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

D216-2041 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D216-2041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D216-2041?
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What is the minimum amount of D216-2041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D216-2041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D216-2041
  • 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 D216-2041 available by request