C776-1663 Screening compound: N-[2-(2,5-dimethoxyphenyl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidine-4-carboxamide

C776-1663 Screening compound: N-[2-(2,5-dimethoxyphenyl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidine-4-carboxamide
C776-1663 Screening compound: N-[2-(2,5-dimethoxyphenyl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C776-1663
N-[2-(2,5-dimethoxyphenyl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazol-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

C776-1663

Molecular Formula

C30H33FN4O3 (C30 H33 FN4 O3)

Compound Name

N-[2-(2,5-dimethoxyphenyl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidine-4-carboxamide

IUPAC name

N-[2-(25-dimethoxyphenyl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-13-benzodiazol-2-yl}piperidine-4-carboxamide

SMILES

COc(cc1)cc(CCNC(C(CC2)CCN2c2nc(cccc3)c3n2Cc2cccc(F)c2)=O)c1OC

InChI

InChI=1S/C30H33FN4O3/c1-37-25-10-11-28(38-2)23(19-25)12-15-32-29(36)22-13-16-34(17-14-22)30-33-26-8-3-4-9-27(26)35(30)20-21-6-5-7-24(31)18-21/h3-11,18-19,22H,12-17,20H2,1-2H3,(H,32,36)

InChI Key

GKJOZAIUWJRFQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14793096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.62

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.523

Distribution Coefficient, logD

5.507

Water Solubility, LogSw

-5.42

Polar Surface Area

52.589

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

5.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C776-1663 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 C776-1663 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C776-1663?
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What is the minimum amount of C776-1663 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C776-1663
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C776-1663
  • 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 C776-1663 available by request