C794-1692 Screening compound: N-(3-methylbutyl)-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C794-1692 Screening compound: N-(3-methylbutyl)-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
C794-1692 Screening compound: N-(3-methylbutyl)-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 C794-1692
N-(3-methylbutyl)-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

C794-1692

Molecular Formula

C25H34N6OS (C25 H34 N6 OS)

Compound Name

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

IUPAC name

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

SMILES

CC(C)CCNC(C(CC1)CCN1c1nnc(-n2c(CNc3ccc(C)cc3)ccc2)s1)=O

InChI

InChI=1S/C25H34N6OS/c1-18(2)10-13-26-23(32)20-11-15-30(16-12-20)24-28-29-25(33-24)31-14-4-5-22(31)17-27-21-8-6-19(3)7-9-21/h4-9,14,18,20,27H,10-13,15-17H2,1-3H3,(H,26,32)

InChI Key

GVLYDIQYQIBJDP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796646

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.65

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

5.038

Distribution Coefficient, logD

5.038

Water Solubility, LogSw

-4.41

Polar Surface Area

64.115

Acid Dissociation Constant (pKa)

13.75

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.00

C794-1692 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C794-1692 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1692?
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What is the minimum amount of C794-1692 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1692
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1692
  • 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 C794-1692 available by request