8017-5562 Screening compound: 1,3-benzoxazol-2-ylmethyl [1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzimidazol-2-yl] sulfide

8017-5562 Screening compound: 1,3-benzoxazol-2-ylmethyl [1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzimidazol-2-yl] sulfide
8017-5562 Screening compound: 1,3-benzoxazol-2-ylmethyl [1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzimidazol-2-yl] sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5562
1,3-benzoxazol-2-ylmethyl [1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzimidazol-2-yl] sulfide

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

8017-5562

Molecular Formula

C19H14F3N3OS (C19 H14 F3 N3 OS)

Compound Name

1,3-benzoxazol-2-ylmethyl [1-cyclopropyl-5-(trifluoromethyl)-1H-1,3-benzimidazol-2-yl] sulfide

IUPAC name

2-({[1-cyclopropyl-5-(trifluoromethyl)-1H-13-benzodiazol-2-yl]sulfanyl}methyl)-13-benzoxazole

SMILES

FC(c(cc1)cc2c1n(C1CC1)c(SCc1nc(cccc3)c3o1)n2)(F)F

InChI

InChI=1S/C19H14F3N3OS/c20-19(21,22)11-5-8-15-14(9-11)24-18(25(15)12-6-7-12)27-10-17-23-13-3-1-2-4-16(13)26-17/h1-5,8-9,12H,6-7,10H2

InChI Key

YOWFXVJEGUWFDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06017892

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.802

Distribution Coefficient, logD

5.802

Water Solubility, LogSw

-6.23

Polar Surface Area

28.132

Acid Dissociation Constant (pKa)

22.13

Base Dissociation Constant (pKb)

3.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.32

8017-5562 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-5562 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5562?
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What is the minimum amount of 8017-5562 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5562
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5562
  • 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 8017-5562 available by request