D333-0250 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide

D333-0250 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
D333-0250 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D333-0250
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-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

D333-0250

Molecular Formula

C21H20N2O4S (C21 H20 N2 O4 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-4-methyl-2-[(3-methylphenoxy)methyl]-13-thiazole-5-carboxamide

SMILES

Cc1c(C(NCc(cc2)cc3c2OCO3)=O)sc(COc2cc(C)ccc2)n1

InChI

InChI=1S/C21H20N2O4S/c1-13-4-3-5-16(8-13)25-11-19-23-14(2)20(28-19)21(24)22-10-15-6-7-17-18(9-15)27-12-26-17/h3-9H,10-12H2,1-2H3,(H,22,24)

InChI Key

CDTRHCRUILRDGG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09540874

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.342

Distribution Coefficient, logD

4.342

Water Solubility, LogSw

-4.39

Polar Surface Area

60.072

Acid Dissociation Constant (pKa)

13.08

Base Dissociation Constant (pKb)

0.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D333-0250 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 D333-0250 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D333-0250?
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What is the minimum amount of D333-0250 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D333-0250
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D333-0250
  • 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 D333-0250 available by request