5867-4116 Screening compound: 1-(AZEPAN-1-YL)-2-{[5-(4-CHLOROPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3]THIAZOL-3-YL]SULFANYL}ETHAN-1-ONE

5867-4116 Screening compound: 1-(AZEPAN-1-YL)-2-{[5-(4-CHLOROPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3]THIAZOL-3-YL]SULFANYL}ETHAN-1-ONE
5867-4116 Screening compound: 1-(AZEPAN-1-YL)-2-{[5-(4-CHLOROPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3]THIAZOL-3-YL]SULFANYL}ETHAN-1-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound 5867-4116
1-(AZEPAN-1-YL)-2-{[5-(4-CHLOROPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3]THIAZOL-3-YL]SULFANYL}ETHAN-1-ONE

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

5867-4116

Molecular Formula

C18H19ClN4OS2 (C18 H19 ClN4 OS2)

Compound Name

1-(AZEPAN-1-YL)-2-{[5-(4-CHLOROPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3]THIAZOL-3-YL]SULFANYL}ETHAN-1-ONE

IUPAC name

1-(azepan-1-yl)-2-{[5-(4-chlorophenyl)-[124]triazolo[34-b][13]thiazol-3-yl]sulfanyl}ethan-1-one

SMILES

O=C(CSc1nnc2scc(-c(cc3)ccc3Cl)n12)N1CCCCCC1

InChI

InChI=1S/C18H19ClN4OS2/c19-14-7-5-13(6-8-14)15-11-25-17-20-21-18(23(15)17)26-12-16(24)22-9-3-1-2-4-10-22/h5-8,11H,1-4,9-10,12H2

InChI Key

JCCDEOKBFGQUKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03993943

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.96

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.471

Distribution Coefficient, logD

4.471

Water Solubility, LogSw

-4.66

Polar Surface Area

38.509

Acid Dissociation Constant (pKa)

19.46

Base Dissociation Constant (pKb)

5.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.89

5867-4116 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 5867-4116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5867-4116?
Check Price and Availability of 5867-4116, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5867-4116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5867-4116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5867-4116
  • 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 5867-4116 available by request