5236-0109 Screening compound: 1-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamothioyl}piperidine-4-carboxamide

5236-0109 Screening compound: 1-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamothioyl}piperidine-4-carboxamide
5236-0109 Screening compound: 1-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamothioyl}piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5236-0109
1-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamothioyl}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

5236-0109

Molecular Formula

C15H19N3O3S (C15 H19 N3 O3 S)

Compound Name

1-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamothioyl}piperidine-4-carboxamide

IUPAC name

1-{[(2H-13-benzodioxol-5-yl)methyl]carbamothioyl}piperidine-4-carboxamide

SMILES

NC(C(CC1)CCN1C(NCc(cc1)cc2c1OCO2)=S)=O

InChI

InChI=1S/C15H19N3O3S/c16-14(19)11-3-5-18(6-4-11)15(22)17-8-10-1-2-12-13(7-10)21-9-20-12/h1-2,7,11H,3-6,8-9H2,(H2,16,19)(H,17,22)

InChI Key

GZHPZIVORGWFLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03194590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.085

Distribution Coefficient, logD

1.085

Water Solubility, LogSw

-2.31

Polar Surface Area

63.633

Acid Dissociation Constant (pKa)

14.92

Base Dissociation Constant (pKb)

4.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.70

5236-0109 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5236-0109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5236-0109?
Check Price and Availability of 5236-0109, 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 5236-0109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5236-0109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5236-0109
  • 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 5236-0109 available by request