C794-1699 Screening compound: N-[2-(4-chlorophenyl)ethyl]-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C794-1699 Screening compound: N-[2-(4-chlorophenyl)ethyl]-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
C794-1699 Screening compound: N-[2-(4-chlorophenyl)ethyl]-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1699
N-[2-(4-chlorophenyl)ethyl]-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-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

C794-1699

Molecular Formula

C28H31ClN6OS (C28 H31 ClN6 OS)

Compound Name

N-[2-(4-chlorophenyl)ethyl]-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

IUPAC name

N-[2-(4-chlorophenyl)ethyl]-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-134-thiadiazol-2-yl]piperidine-4-carboxamide

SMILES

Cc(cc1)ccc1NCc1cccn1-c1nnc(N(CC2)CCC2C(NCCc(cc2)ccc2Cl)=O)s1

InChI

InChI=1S/C28H31ClN6OS/c1-20-4-10-24(11-5-20)31-19-25-3-2-16-35(25)28-33-32-27(37-28)34-17-13-22(14-18-34)26(36)30-15-12-21-6-8-23(29)9-7-21/h2-11,16,22,31H,12-15,17-19H2,1H3,(H,30,36)

InChI Key

UXXZIURQAVOGQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796652

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.11

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.540

Distribution Coefficient, logD

5.540

Water Solubility, LogSw

-5.90

Polar Surface Area

63.844

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

C794-1699 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS targets activity set (6557 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 C794-1699 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C794-1699 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1699
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1699
  • 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 C794-1699 available by request