C363-0016 Screening compound: 7-(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C363-0016 Screening compound: 7-(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
C363-0016 Screening compound: 7-(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C363-0016
7-(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-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

C363-0016

Molecular Formula

C26H29N7O3S (C26 H29 N7 O3 S)

Compound Name

7-(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

IUPAC name

7-(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)-2-(propan-2-yl)-5H-[134]thiadiazolo[32-a]pyrimidin-5-one

SMILES

CC(C)C(SC1=NC(N(CC2)CCN2c(cc2)cc(NCCc3ccccc3)c2[N+]([O-])=O)=C2)=NN1C2=O

InChI

InChI=1S/C26H29N7O3S/c1-18(2)25-29-32-24(34)17-23(28-26(32)37-25)31-14-12-30(13-15-31)20-8-9-22(33(35)36)21(16-20)27-11-10-19-6-4-3-5-7-19/h3-9,16-18,27H,10-15H2,1-2H3

InChI Key

PFNQLMNRRLZRBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03941641

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.587

Distribution Coefficient, logD

4.425

Water Solubility, LogSw

-4.39

Polar Surface Area

87.359

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

7.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

C363-0016 in Drug Discovery

Included in Screening Libraries

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 C363-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C363-0016?
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What is the minimum amount of C363-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C363-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C363-0016
  • 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 C363-0016 available by request