C064-0099 Screening compound: N-(2-{3-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}ethyl)-2-methoxybenzamide

C064-0099 Screening compound: N-(2-{3-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}ethyl)-2-methoxybenzamide
C064-0099 Screening compound: N-(2-{3-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}ethyl)-2-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C064-0099
N-(2-{3-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}ethyl)-2-methoxybenzamide

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

C064-0099

Molecular Formula

C24H25N5O3S3 (C24 H25 N5 O3 S3)

Compound Name

N-(2-{3-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}ethyl)-2-methoxybenzamide

IUPAC name

N-(2-{3-[({[5-(ethylsulfanyl)-134-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}ethyl)-2-methoxybenzamide

SMILES

CCSc1nnc(NC(CSc2cn(CCNC(c(cccc3)c3OC)=O)c3c2cccc3)=O)s1

InChI

InChI=1S/C24H25N5O3S3/c1-3-33-24-28-27-23(35-24)26-21(30)15-34-20-14-29(18-10-6-4-8-16(18)20)13-12-25-22(31)17-9-5-7-11-19(17)32-2/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,31)(H,26,27,30)

InChI Key

ICFBXCCMMUVLSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454128

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.69

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.556

Distribution Coefficient, logD

4.553

Water Solubility, LogSw

-4.14

Polar Surface Area

79.890

Acid Dissociation Constant (pKa)

9.56

Base Dissociation Constant (pKb)

-2.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C064-0099 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 C064-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C064-0099?
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What is the minimum amount of C064-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C064-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C064-0099
  • 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 C064-0099 available by request