C796-0856 Screening compound: 2-(azepan-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

C796-0856 Screening compound: 2-(azepan-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
C796-0856 Screening compound: 2-(azepan-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C796-0856
2-(azepan-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

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

C796-0856

Molecular Formula

C21H25N5O3S (C21 H25 N5 O3 S)

Compound Name

2-(azepan-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

IUPAC name

2-(azepan-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxo-5H-[134]thiadiazolo[32-a]pyrimidine-6-carboxamide

SMILES

COc1cccc(CCNC(C2=CN=C3SC(N4CCCCCC4)=NN3C2=O)=O)c1

InChI

InChI=1S/C21H25N5O3S/c1-29-16-8-6-7-15(13-16)9-10-22-18(27)17-14-23-20-26(19(17)28)24-21(30-20)25-11-4-2-3-5-12-25/h6-8,13-14H,2-5,9-12H2,1H3,(H,22,27)

InChI Key

LQHQOEINHMRMEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14797680

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.490

Distribution Coefficient, logD

2.484

Water Solubility, LogSw

-2.82

Polar Surface Area

72.956

Acid Dissociation Constant (pKa)

9.26

Base Dissociation Constant (pKb)

4.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

C796-0856 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C796-0856 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C796-0856?
Check Price and Availability of C796-0856, 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 C796-0856 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C796-0856
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C796-0856
  • 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 C796-0856 available by request