G856-9851 Screening compound: 3-(5-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-cyclohexylurea

G856-9851 Screening compound: 3-(5-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-cyclohexylurea
G856-9851 Screening compound: 3-(5-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-cyclohexylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound G856-9851
3-(5-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-cyclohexylurea

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

G856-9851

Molecular Formula

C17H27N5O2S2 (C17 H27 N5 O2 S2)

Compound Name

3-(5-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-cyclohexylurea

IUPAC name

3-(5-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-134-thiadiazol-2-yl)-1-cyclohexylurea

SMILES

O=C(CSc1nnc(NC(NC2CCCCC2)=O)s1)N1CCCCCC1

InChI

InChI=1S/C17H27N5O2S2/c23-14(22-10-6-1-2-7-11-22)12-25-17-21-20-16(26-17)19-15(24)18-13-8-4-3-5-9-13/h13H,1-12H2,(H2,18,19,20,24)

InChI Key

ZRBPCSPQUZPMOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07649615

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.746

Distribution Coefficient, logD

3.746

Water Solubility, LogSw

-3.79

Polar Surface Area

72.947

Acid Dissociation Constant (pKa)

11.41

Base Dissociation Constant (pKb)

1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

76.50

G856-9851 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 G856-9851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G856-9851?
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What is the minimum amount of G856-9851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G856-9851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G856-9851
  • 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 G856-9851 available by request