3180-0063 Screening compound: 3,5-di-tert-butyl-N-{5-[2-(naphthalen-2-ylsulfanyl)ethyl]-1,3,4-thiadiazol-2-yl}benzamide

3180-0063 Screening compound: 3,5-di-tert-butyl-N-{5-[2-(naphthalen-2-ylsulfanyl)ethyl]-1,3,4-thiadiazol-2-yl}benzamide
3180-0063 Screening compound: 3,5-di-tert-butyl-N-{5-[2-(naphthalen-2-ylsulfanyl)ethyl]-1,3,4-thiadiazol-2-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3180-0063
3,5-di-tert-butyl-N-{5-[2-(naphthalen-2-ylsulfanyl)ethyl]-1,3,4-thiadiazol-2-yl}benzamide

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

3180-0063

Molecular Formula

C29H33N3OS2 (C29 H33 N3 OS2)

Compound Name

3,5-di-tert-butyl-N-{5-[2-(naphthalen-2-ylsulfanyl)ethyl]-1,3,4-thiadiazol-2-yl}benzamide

IUPAC name

35-di-tert-butyl-N-{5-[2-(naphthalen-2-ylsulfanyl)ethyl]-134-thiadiazol-2-yl}benzamide

SMILES

CC(C)(C)c1cc(C(Nc2nnc(CCSc3cc4ccccc4cc3)s2)=O)cc(C(C)(C)C)c1

InChI

InChI=1S/C29H33N3OS2/c1-28(2,3)22-15-21(16-23(18-22)29(4,5)6)26(33)30-27-32-31-25(35-27)13-14-34-24-12-11-19-9-7-8-10-20(19)17-24/h7-12,15-18H,13-14H2,1-6H3,(H,30,32,33)

InChI Key

DUXICKRPAWRVPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02108909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.73

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

9.115

Distribution Coefficient, logD

7.379

Water Solubility, LogSw

-6.53

Polar Surface Area

46.827

Acid Dissociation Constant (pKa)

5.67

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.50

3180-0063 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3180-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3180-0063?
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What is the minimum amount of 3180-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3180-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3180-0063
  • 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 3180-0063 available by request