D336-3469 Screening compound: 2-phenyl-N-[2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]butanamide

D336-3469 Screening compound: 2-phenyl-N-[2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]butanamide
D336-3469 Screening compound: 2-phenyl-N-[2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-3469
2-phenyl-N-[2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]butanamide

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

D336-3469

Molecular Formula

C22H20N4O2S3 (C22 H20 N4 O2 S3)

Compound Name

2-phenyl-N-[2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]butanamide

IUPAC name

2-phenyl-N-[2-({[(13-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]butanamide

SMILES

CCC(C(Nc(cc1)cc2c1nc(SCC(Nc1nccs1)=O)s2)=O)c1ccccc1

InChI

InChI=1S/C22H20N4O2S3/c1-2-16(14-6-4-3-5-7-14)20(28)24-15-8-9-17-18(12-15)31-22(25-17)30-13-19(27)26-21-23-10-11-29-21/h3-12,16H,2,13H2,1H3,(H,24,28)(H,23,26,27)/t16-/m1/s1

InChI Key

FSABJNYCYCOOFQ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD14819993

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.173

Distribution Coefficient, logD

5.172

Water Solubility, LogSw

-4.98

Polar Surface Area

65.767

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

D336-3469 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with D336-3469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-3469?
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What is the minimum amount of D336-3469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-3469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-3469
  • 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 D336-3469 available by request