V017-5542 Screening compound: 4-({[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl}methyl)-N-(butan-2-yl)benzamide

V017-5542 Screening compound: 4-({[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl}methyl)-N-(butan-2-yl)benzamide
V017-5542 Screening compound: 4-({[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl}methyl)-N-(butan-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V017-5542
4-({[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl}methyl)-N-(butan-2-yl)benzamide

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

V017-5542

Molecular Formula

C28H33ClN4OS (C28 H33 ClN4 OS)

Compound Name

4-({[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl}methyl)-N-(butan-2-yl)benzamide

IUPAC name

4-({[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl}methyl)-N-(butan-2-yl)benzamide

SMILES

CCC(C)NC(c1ccc(CSc2nc(N3CCC(Cc4ccccc4)CC3)cc(Cl)n2)cc1)=O

InChI

InChI=1S/C28H33ClN4OS/c1-3-20(2)30-27(34)24-11-9-23(10-12-24)19-35-28-31-25(29)18-26(32-28)33-15-13-22(14-16-33)17-21-7-5-4-6-8-21/h4-12,18,20,22H,3,13-17,19H2,1-2H3,(H,30,34)/t20-/m0/s1

InChI Key

HLSLLIZQYOAFIV-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD19990332

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

509.12

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.622

Distribution Coefficient, logD

6.622

Water Solubility, LogSw

-6.28

Polar Surface Area

43.898

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

1.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.30

V017-5542 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V017-5542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V017-5542?
Check Price and Availability of V017-5542, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V017-5542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V017-5542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V017-5542
  • 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 V017-5542 available by request