3966-1173 Screening compound: methyl 2-{[4-cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate

3966-1173 Screening compound: methyl 2-{[4-cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
3966-1173 Screening compound: methyl 2-{[4-cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-1173
methyl 2-{[4-cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate

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

3966-1173

Molecular Formula

C18H23N3O2S (C18 H23 N3 O2 S)

Compound Name

methyl 2-{[4-cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate

IUPAC name

methyl 2-{[4-cyano-1-(piperidin-1-yl)-5678-tetrahydroisoquinolin-3-yl]sulfanyl}acetate

SMILES

COC(CSc1nc(N2CCCCC2)c(CCCC2)c2c1C#N)=O

InChI

InChI=1S/C18H23N3O2S/c1-23-16(22)12-24-18-15(11-19)13-7-3-4-8-14(13)17(20-18)21-9-5-2-6-10-21/h2-10,12H2,1H3

InChI Key

GKNOEJHEOCUKOQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02070405

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.127

Distribution Coefficient, logD

4.127

Water Solubility, LogSw

-4.18

Polar Surface Area

49.927

Acid Dissociation Constant (pKa)

20.57

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.10

3966-1173 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3966-1173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-1173?
Check Price and Availability of 3966-1173, 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 3966-1173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-1173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-1173
  • 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 3966-1173 available by request