V011-4559 Screening compound: N-[(1-{3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl}piperidin-4-yl)methyl]-4-nitrobenzamide

V011-4559 Screening compound: N-[(1-{3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl}piperidin-4-yl)methyl]-4-nitrobenzamide
V011-4559 Screening compound: N-[(1-{3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl}piperidin-4-yl)methyl]-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V011-4559
N-[(1-{3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl}piperidin-4-yl)methyl]-4-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

V011-4559

Molecular Formula

C23H25N5O3S (C23 H25 N5 O3 S)

Compound Name

N-[(1-{3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl}piperidin-4-yl)methyl]-4-nitrobenzamide

IUPAC name

N-[(1-{3-[(4-methylphenyl)methyl]-124-thiadiazol-5-yl}piperidin-4-yl)methyl]-4-nitrobenzamide

SMILES

Cc1ccc(Cc2nsc(N3CCC(CNC(c(cc4)ccc4[N+]([O-])=O)=O)CC3)n2)cc1

InChI

InChI=1S/C23H25N5O3S/c1-16-2-4-17(5-3-16)14-21-25-23(32-26-21)27-12-10-18(11-13-27)15-24-22(29)19-6-8-20(9-7-19)28(30)31/h2-9,18H,10-15H2,1H3,(H,24,29)

InChI Key

VGNVESBUCNDOOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD20016376

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

451.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.812

Distribution Coefficient, logD

4.812

Water Solubility, LogSw

-4.59

Polar Surface Area

82.838

Acid Dissociation Constant (pKa)

13.11

Base Dissociation Constant (pKb)

1.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

V011-4559 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 V011-4559 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V011-4559?
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What is the minimum amount of V011-4559 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V011-4559
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V011-4559
  • 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 V011-4559 available by request