C885-4749 Screening compound: N-[(2-fluorophenyl)methyl]-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}piperidine-4-carboxamide

C885-4749 Screening compound: N-[(2-fluorophenyl)methyl]-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}piperidine-4-carboxamide
C885-4749 Screening compound: N-[(2-fluorophenyl)methyl]-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C885-4749
N-[(2-fluorophenyl)methyl]-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}piperidine-4-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

C885-4749

Molecular Formula

C21H24FN5O2S (C21 H24 FN5 O2 S)

Compound Name

N-[(2-fluorophenyl)methyl]-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}piperidine-4-carboxamide

IUPAC name

N-[(2-fluorophenyl)methyl]-1-{5-oxo-7-propyl-5H-[134]thiadiazolo[32-a]pyrimidin-2-yl}piperidine-4-carboxamide

SMILES

CCCC(N=C1SC(N(CC2)CCC2C(NCc(cccc2)c2F)=O)=NN11)=CC1=O

InChI

InChI=1S/C21H24FN5O2S/c1-2-5-16-12-18(28)27-20(24-16)30-21(25-27)26-10-8-14(9-11-26)19(29)23-13-15-6-3-4-7-17(15)22/h3-4,6-7,12,14H,2,5,8-11,13H2,1H3,(H,23,29)

InChI Key

YFOHELHSCVYSEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14805589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.114

Distribution Coefficient, logD

3.110

Water Solubility, LogSw

-3.24

Polar Surface Area

65.991

Acid Dissociation Constant (pKa)

12.56

Base Dissociation Constant (pKb)

5.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

C885-4749 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C885-4749 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C885-4749?
Check Price and Availability of C885-4749, 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 C885-4749 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C885-4749
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C885-4749
  • 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 C885-4749 available by request