Y031-4521 Screening compound: N-{5-[(benzylsulfanyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-2-carbonyl)piperidine-4-carboxamide

Y031-4521 Screening compound: N-{5-[(benzylsulfanyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-2-carbonyl)piperidine-4-carboxamide
Y031-4521 Screening compound: N-{5-[(benzylsulfanyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-2-carbonyl)piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-4521
N-{5-[(benzylsulfanyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-2-carbonyl)piperidine-4-carboxamide

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

Y031-4521

Molecular Formula

C21H22N4O3S2 (C21 H22 N4 O3 S2)

Compound Name

N-{5-[(benzylsulfanyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-2-carbonyl)piperidine-4-carboxamide

IUPAC name

N-{5-[(benzylsulfanyl)methyl]-134-thiadiazol-2-yl}-1-(furan-2-carbonyl)piperidine-4-carboxamide

SMILES

O=C(C(CC1)CCN1C(c1ccco1)=O)Nc1nnc(CSCc2ccccc2)s1

InChI

InChI=1S/C21H22N4O3S2/c26-19(16-8-10-25(11-9-16)20(27)17-7-4-12-28-17)22-21-24-23-18(30-21)14-29-13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,22,24,26)

InChI Key

GSGOXNALINDEPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07790624

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.107

Distribution Coefficient, logD

2.892

Water Solubility, LogSw

-3.17

Polar Surface Area

72.325

Acid Dissociation Constant (pKa)

7.59

Base Dissociation Constant (pKb)

5.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

Y031-4521 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with Y031-4521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-4521?
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What is the minimum amount of Y031-4521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-4521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-4521
  • 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 Y031-4521 available by request