E532-2816 Screening compound: N-[2-chloro-4-(cycloheptylcarbamoyl)-5-methoxyphenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

E532-2816 Screening compound: N-[2-chloro-4-(cycloheptylcarbamoyl)-5-methoxyphenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
E532-2816 Screening compound: N-[2-chloro-4-(cycloheptylcarbamoyl)-5-methoxyphenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E532-2816
N-[2-chloro-4-(cycloheptylcarbamoyl)-5-methoxyphenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-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

E532-2816

Molecular Formula

C21H27ClN2O4S (C21 H27 ClN2 O4 S)

Compound Name

N-[2-chloro-4-(cycloheptylcarbamoyl)-5-methoxyphenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

IUPAC name

N-[2-chloro-4-(cycloheptylcarbamoyl)-5-methoxyphenyl]-2-methyl-56-dihydro-14-oxathiine-3-carboxamide

SMILES

CC1=C(C(Nc(cc(c(C(NC2CCCCCC2)=O)c2)OC)c2Cl)=O)SCCO1

InChI

InChI=1S/C21H27ClN2O4S/c1-13-19(29-10-9-28-13)21(26)24-17-12-18(27-2)15(11-16(17)22)20(25)23-14-7-5-3-4-6-8-14/h11-12,14H,3-10H2,1-2H3,(H,23,25)(H,24,26)

InChI Key

VVCBEBXTHWTYBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14895845

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.98

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.680

Distribution Coefficient, logD

1.800

Water Solubility, LogSw

-4.87

Polar Surface Area

63.003

Acid Dissociation Constant (pKa)

4.52

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.40

E532-2816 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E532-2816 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E532-2816?
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What is the minimum amount of E532-2816 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E532-2816
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E532-2816
  • 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 E532-2816 available by request