8544-0657 Screening compound: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-1H-1,2,3-triazole-4-carboxamide

8544-0657 Screening compound: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-1H-1,2,3-triazole-4-carboxamide
8544-0657 Screening compound: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8544-0657
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-1H-1,2,3-triazole-4-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

8544-0657

Molecular Formula

C21H17N7O2S (C21 H17 N7 O2 S)

Compound Name

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-1H-1,2,3-triazole-4-carboxamide

IUPAC name

N-(5-ethyl-134-thiadiazol-2-yl)-5-methyl-1-(3-phenyl-21-benzoxazol-5-yl)-1H-123-triazole-4-carboxamide

SMILES

CCc1nnc(NC(c2c(C)n(-c3cc4c(-c5ccccc5)onc4cc3)nn2)=O)s1

InChI

InChI=1S/C21H17N7O2S/c1-3-17-23-25-21(31-17)22-20(29)18-12(2)28(27-24-18)14-9-10-16-15(11-14)19(30-26-16)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,25,29)

InChI Key

HKHAOFQLVOXEOO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08568672

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.294

Distribution Coefficient, logD

3.553

Water Solubility, LogSw

-4.22

Polar Surface Area

95.696

Acid Dissociation Constant (pKa)

6.75

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

8544-0657 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 8544-0657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8544-0657?
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What is the minimum amount of 8544-0657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8544-0657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8544-0657
  • 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 8544-0657 available by request