D580-0935 Screening compound: N-[(4-ethyl-5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

D580-0935 Screening compound: N-[(4-ethyl-5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide
D580-0935 Screening compound: N-[(4-ethyl-5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-0935
N-[(4-ethyl-5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

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

D580-0935

Molecular Formula

C21H31N5O3S2 (C21 H31 N5 O3 S2)

Compound Name

N-[(4-ethyl-5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

IUPAC name

N-[(4-ethyl-5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-4H-124-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

SMILES

CCn1c(SCC(N2CCC(C)CC2)=O)nnc1CN(c1ccc(C)cc1)S(C)(=O)=O

InChI

InChI=1S/C21H31N5O3S2/c1-5-25-19(14-26(31(4,28)29)18-8-6-16(2)7-9-18)22-23-21(25)30-15-20(27)24-12-10-17(3)11-13-24/h6-9,17H,5,10-15H2,1-4H3

InChI Key

QNILIXFSDZWXBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833740

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.583

Distribution Coefficient, logD

2.583

Water Solubility, LogSw

-2.84

Polar Surface Area

72.924

Acid Dissociation Constant (pKa)

20.23

Base Dissociation Constant (pKb)

2.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.10

References: we are preparing a list of scientific research reports with D580-0935 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-0935?
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What is the minimum amount of D580-0935 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-0935
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-0935
  • 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 D580-0935 available by request