M042-0012 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

M042-0012 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
M042-0012 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M042-0012
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]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

M042-0012

Molecular Formula

C24H29N5O5S (C24 H29 N5 O5 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-13-thiazol-2-yl]piperidine-4-carboxamide

SMILES

CC(Nc1c(C(N2CCCC2)=O)sc(N(CC2)CCC2C(NCc(cc2)cc3c2OCO3)=O)n1)=O

InChI

InChI=1S/C24H29N5O5S/c1-15(30)26-21-20(23(32)28-8-2-3-9-28)35-24(27-21)29-10-6-17(7-11-29)22(31)25-13-16-4-5-18-19(12-16)34-14-33-18/h4-5,12,17H,2-3,6-11,13-14H2,1H3,(H,25,31)(H,26,30)

InChI Key

HECKUSOEVRCCDP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27494225

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.067

Distribution Coefficient, logD

2.062

Water Solubility, LogSw

-2.89

Polar Surface Area

95.956

Acid Dissociation Constant (pKa)

9.37

Base Dissociation Constant (pKb)

2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

M042-0012 in Drug Discovery

Included in Screening Libraries

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

Macl-GPIb alpha Interaction Library (22969 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular

References: we are preparing a list of scientific research reports with M042-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M042-0012?
Check Price and Availability of M042-0012, 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 M042-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M042-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M042-0012
  • 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 M042-0012 available by request