K401-4649 Screening compound: N-[5-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

K401-4649 Screening compound: N-[5-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
K401-4649 Screening compound: N-[5-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K401-4649
N-[5-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

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

K401-4649

Molecular Formula

C16H19BrN4O2S2 (C16 H19 BrN4 O2 S2)

Compound Name

N-[5-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

IUPAC name

N-[5-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)-134-thiadiazol-2-yl]-2-ethylbutanamide

SMILES

CCC(CC)C(Nc1nnc(SCC(Nc(cc2)ccc2Br)=O)s1)=O

InChI

InChI=1S/C16H19BrN4O2S2/c1-3-10(4-2)14(23)19-15-20-21-16(25-15)24-9-13(22)18-12-7-5-11(17)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,20,23)

InChI Key

MRVIBWPRONFBKE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088616

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.789

Distribution Coefficient, logD

4.782

Water Solubility, LogSw

-4.45

Polar Surface Area

69.385

Acid Dissociation Constant (pKa)

9.23

Base Dissociation Constant (pKb)

0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

K401-4649 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with K401-4649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K401-4649?
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What is the minimum amount of K401-4649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K401-4649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K401-4649
  • 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 K401-4649 available by request