4576-0129 Screening compound: 4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-N-(prop-2-en-1-yl)piperazine-1-carbothioamide

4576-0129 Screening compound: 4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-N-(prop-2-en-1-yl)piperazine-1-carbothioamide
4576-0129 Screening compound: 4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-N-(prop-2-en-1-yl)piperazine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4576-0129
4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-N-(prop-2-en-1-yl)piperazine-1-carbothioamide

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

4576-0129

Molecular Formula

C24H27N5S (C24 H27 N5 S)

Compound Name

4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-N-(prop-2-en-1-yl)piperazine-1-carbothioamide

IUPAC name

4-(4-cyano-1-phenyl-5678-tetrahydroisoquinolin-3-yl)-N-(prop-2-en-1-yl)piperazine-1-carbothioamide

SMILES

C=CCNC(N(CC1)CCN1c1nc(-c2ccccc2)c(CCCC2)c2c1C#N)=S

InChI

InChI=1S/C24H27N5S/c1-2-12-26-24(30)29-15-13-28(14-16-29)23-21(17-25)19-10-6-7-11-20(19)22(27-23)18-8-4-3-5-9-18/h2-5,8-9H,1,6-7,10-16H2,(H,26,30)

InChI Key

BKCWRCDJLYXJSS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01560458

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.58

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.952

Distribution Coefficient, logD

4.952

Water Solubility, LogSw

-4.90

Polar Surface Area

41.857

Acid Dissociation Constant (pKa)

16.23

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

4576-0129 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 4576-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4576-0129?
Check Price and Availability of 4576-0129, 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 4576-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4576-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4576-0129
  • 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 4576-0129 available by request