2001-0096 Screening compound: 1-benzyl-2-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-1H-1,3-benzodiazole

2001-0096 Screening compound: 1-benzyl-2-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-1H-1,3-benzodiazole
2001-0096 Screening compound: 1-benzyl-2-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 2001-0096
1-benzyl-2-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-1H-1,3-benzodiazole

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

2001-0096

Molecular Formula

C25H26N2O2S (C25 H26 N2 O2 S)

Compound Name

1-benzyl-2-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-1H-1,3-benzodiazole

IUPAC name

1-benzyl-2-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-1H-13-benzodiazole

SMILES

CC(C)Oc(cc1)ccc1OCCSc1nc(cccc2)c2n1Cc1ccccc1

InChI

InChI=1S/C25H26N2O2S/c1-19(2)29-22-14-12-21(13-15-22)28-16-17-30-25-26-23-10-6-7-11-24(23)27(25)18-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3

InChI Key

PDMKCFSCWGILLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01141641

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.339

Distribution Coefficient, logD

6.339

Water Solubility, LogSw

-5.64

Polar Surface Area

24.698

Acid Dissociation Constant (pKa)

22.97

Base Dissociation Constant (pKb)

4.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

2001-0096 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 2001-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2001-0096?
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What is the minimum amount of 2001-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2001-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2001-0096
  • 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 2001-0096 available by request