C794-1472 Screening compound: N-[(3-chlorophenyl)methyl]-1-[5-(2-{[(4-ethoxyphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C794-1472 Screening compound: N-[(3-chlorophenyl)methyl]-1-[5-(2-{[(4-ethoxyphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
C794-1472 Screening compound: N-[(3-chlorophenyl)methyl]-1-[5-(2-{[(4-ethoxyphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1472
N-[(3-chlorophenyl)methyl]-1-[5-(2-{[(4-ethoxyphenyl)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

C794-1472

Molecular Formula

C28H31ClN6O2S (C28 H31 ClN6 O2 S)

Compound Name

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

IUPAC name

N-[(3-chlorophenyl)methyl]-1-[5-(2-{[(4-ethoxyphenyl)amino]methyl}-1H-pyrrol-1-yl)-134-thiadiazol-2-yl]piperidine-4-carboxamide

SMILES

CCOc(cc1)ccc1NCc1cccn1-c1nnc(N(CC2)CCC2C(NCc2cccc(Cl)c2)=O)s1

InChI

InChI=1S/C28H31ClN6O2S/c1-2-37-25-10-8-23(9-11-25)30-19-24-7-4-14-35(24)28-33-32-27(38-28)34-15-12-21(13-16-34)26(36)31-18-20-5-3-6-22(29)17-20/h3-11,14,17,21,30H,2,12-13,15-16,18-19H2,1H3,(H,31,36)

InChI Key

VODCYKLDJOMXCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796569

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.11

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.415

Distribution Coefficient, logD

5.415

Water Solubility, LogSw

-5.81

Polar Surface Area

71.126

Acid Dissociation Constant (pKa)

12.56

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

C794-1472 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 C794-1472 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C794-1472 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1472
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1472
  • 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 C794-1472 available by request