K400-05212 Screening compound: N-({5-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide

K400-05212 Screening compound: N-({5-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide
K400-05212 Screening compound: N-({5-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-05212
N-({5-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide

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

K400-05212

Molecular Formula

C23H21FN8O4S3 (C23 H21 FN8 O4 S3)

Compound Name

N-({5-[({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide

IUPAC name

N-({5-[({[5-(ethylsulfanyl)-134-thiadiazol-2-yl]carbamoyl}methyl)sulfanyl]-4-(4-fluorophenyl)-4H-124-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide

SMILES

CCSc1nnc(NC(CSc2nnc(CNC(c3c(C)c([N+]([O-])=O)ccc3)=O)n2-c(cc2)ccc2F)=O)s1

InChI

InChI=1S/C23H21FN8O4S3/c1-3-37-23-30-28-21(39-23)26-19(33)12-38-22-29-27-18(31(22)15-9-7-14(24)8-10-15)11-25-20(34)16-5-4-6-17(13(16)2)32(35)36/h4-10H,3,11-12H2,1-2H3,(H,25,34)(H,26,28,33)

InChI Key

LUYNHKVBMFABIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01933717

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

588.67

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.505

Distribution Coefficient, logD

4.503

Water Solubility, LogSw

-4.46

Polar Surface Area

129.510

Acid Dissociation Constant (pKa)

9.78

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

References: we are preparing a list of scientific research reports with K400-05212 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-05212?
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What is the minimum amount of K400-05212 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-05212
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-05212
  • 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 K400-05212 available by request