Y031-6491 Screening compound: N1,N1-diethyl-N4-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide

Y031-6491 Screening compound: N1,N1-diethyl-N4-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide
Y031-6491 Screening compound: N1,N1-diethyl-N4-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-6491
N1,N1-diethyl-N4-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide

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

Y031-6491

Molecular Formula

C22H31N5O2S (C22 H31 N5 O2 S)

Compound Name

N1,N1-diethyl-N4-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-1,4-dicarboxamide

IUPAC name

N1N1-diethyl-N4-[5-(2-phenylpropyl)-134-thiadiazol-2-yl]piperidine-14-dicarboxamide

SMILES

CCN(CC)C(N(CC1)CCC1C(Nc1nnc(CC(C)c2ccccc2)s1)=O)=O

InChI

InChI=1S/C22H31N5O2S/c1-4-26(5-2)22(29)27-13-11-18(12-14-27)20(28)23-21-25-24-19(30-21)15-16(3)17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,23,25,28)/t16-/m0/s1

InChI Key

KBMHEOHJSCPACC-INIZCTEOSA-N

MDL Number (MFCD)

MFCD15180460

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.351

Distribution Coefficient, logD

4.152

Water Solubility, LogSw

-3.98

Polar Surface Area

64.836

Acid Dissociation Constant (pKa)

7.63

Base Dissociation Constant (pKb)

2.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.50

Y031-6491 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 Y031-6491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-6491?
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What is the minimum amount of Y031-6491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-6491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-6491
  • 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 Y031-6491 available by request