C794-1697 Screening compound: N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C794-1697 Screening compound: N-[(2,4-dimethoxyphenyl)methyl]-1-[5-(2-{[(4-methylphenyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
C794-1697 Screening compound: N-[(2,4-dimethoxyphenyl)methyl]-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 C794-1697
N-[(2,4-dimethoxyphenyl)methyl]-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

C794-1697

Molecular Formula

C29H34N6O3S (C29 H34 N6 O3 S)

Compound Name

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

IUPAC name

N-[(24-dimethoxyphenyl)methyl]-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(NCc(ccc(OC)c2)c2OC)=O)s1

InChI

InChI=1S/C29H34N6O3S/c1-20-6-9-23(10-7-20)30-19-24-5-4-14-35(24)29-33-32-28(39-29)34-15-12-21(13-16-34)27(36)31-18-22-8-11-25(37-2)17-26(22)38-3/h4-11,14,17,21,30H,12-13,15-16,18-19H2,1-3H3,(H,31,36)

InChI Key

MSUVLAQIXBYPPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796650

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.69

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.991

Distribution Coefficient, logD

4.991

Water Solubility, LogSw

-4.67

Polar Surface Area

79.176

Acid Dissociation Constant (pKa)

13.57

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.50

C794-1697 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 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 C794-1697 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C794-1697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1697
  • 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 C794-1697 available by request