F499-1196 Screening compound: N-(2-methylphenyl)-5-({[({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazole-2-carboxamide

F499-1196 Screening compound: N-(2-methylphenyl)-5-({[({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazole-2-carboxamide
F499-1196 Screening compound: N-(2-methylphenyl)-5-({[({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F499-1196
N-(2-methylphenyl)-5-({[({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazole-2-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

F499-1196

Molecular Formula

C21H22N4O2S3 (C21 H22 N4 O2 S3)

Compound Name

N-(2-methylphenyl)-5-({[({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazole-2-carboxamide

IUPAC name

N-(2-methylphenyl)-5-({[({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)methyl]sulfanyl}methyl)-134-thiadiazole-2-carboxamide

SMILES

Cc(cccc1)c1NC(c1nnc(CSCC(NCc(cc2)ccc2SC)=O)s1)=O

InChI

InChI=1S/C21H22N4O2S3/c1-14-5-3-4-6-17(14)23-20(27)21-25-24-19(30-21)13-29-12-18(26)22-11-15-7-9-16(28-2)10-8-15/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)

InChI Key

MQHBKCLGOIPNIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14956434

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.946

Distribution Coefficient, logD

3.946

Water Solubility, LogSw

-3.98

Polar Surface Area

70.831

Acid Dissociation Constant (pKa)

11.16

Base Dissociation Constant (pKb)

-1.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

F499-1196 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 F499-1196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F499-1196?
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What is the minimum amount of F499-1196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F499-1196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F499-1196
  • 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 F499-1196 available by request