E013-1731 Screening compound: 3-{[3-(4-benzylpiperidino)propyl]amino}-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

E013-1731 Screening compound: 3-{[3-(4-benzylpiperidino)propyl]amino}-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
E013-1731 Screening compound: 3-{[3-(4-benzylpiperidino)propyl]amino}-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-1731
3-{[3-(4-benzylpiperidino)propyl]amino}-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

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

E013-1731

Molecular Formula

C26H33N3O3S (C26 H33 N3 O3 S)

Compound Name

3-{[3-(4-benzylpiperidino)propyl]amino}-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-{[3-(4-benzylpiperidin-1-yl)propyl]amino}-5-(4-methoxyphenyl)-4-methyl-1lambda62-thiazole-11-dione

SMILES

CC(C(NCCCN1CCC(Cc2ccccc2)CC1)=N1)=C(c(cc2)ccc2OC)S1(=O)=O

InChI

InChI=1S/C26H33N3O3S/c1-20-25(23-9-11-24(32-2)12-10-23)33(30,31)28-26(20)27-15-6-16-29-17-13-22(14-18-29)19-21-7-4-3-5-8-21/h3-5,7-12,22H,6,13-19H2,1-2H3,(H,27,28)

InChI Key

RBYGCIUNNIIVCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837546

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.447

Distribution Coefficient, logD

2.876

Water Solubility, LogSw

-4.15

Polar Surface Area

63.263

Acid Dissociation Constant (pKa)

13.73

Base Dissociation Constant (pKb)

8.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.30

References: we are preparing a list of scientific research reports with E013-1731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-1731?
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What is the minimum amount of E013-1731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-1731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-1731
  • 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 E013-1731 available by request