M050-0580 Screening compound: 4-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-thiazole-3-carboxamide

M050-0580 Screening compound: 4-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-thiazole-3-carboxamide
M050-0580 Screening compound: 4-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-thiazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M050-0580
4-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-thiazole-3-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

M050-0580

Molecular Formula

C22H22N6O4S (C22 H22 N6 O4 S)

Compound Name

4-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-thiazole-3-carboxamide

IUPAC name

4-amino-N-[(2H-13-benzodioxol-5-yl)methyl]-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-12-thiazole-3-carboxamide

SMILES

Nc1c(C(N(CC2)CCN2c2ncccc2)=O)snc1C(NCc(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C22H22N6O4S/c23-18-19(21(29)25-12-14-4-5-15-16(11-14)32-13-31-15)26-33-20(18)22(30)28-9-7-27(8-10-28)17-3-1-2-6-24-17/h1-6,11H,7-10,12-13,23H2,(H,25,29)

InChI Key

KFHQWYVXQKIJAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27494420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.250

Distribution Coefficient, logD

2.241

Water Solubility, LogSw

-2.81

Polar Surface Area

100.835

Acid Dissociation Constant (pKa)

13.70

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

M050-0580 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Epigenetics Focused Set (26518 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with M050-0580 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M050-0580?
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What is the minimum amount of M050-0580 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M050-0580
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M050-0580
  • 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 M050-0580 available by request