S762-1022 Screening compound: (8aR)-1-benzyl-N~4a~-(cyclohexylmethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-1022 Screening compound: (8aR)-1-benzyl-N~4a~-(cyclohexylmethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-1022 Screening compound: (8aR)-1-benzyl-N~4a~-(cyclohexylmethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-1022
(8aR)-1-benzyl-N~4a~-(cyclohexylmethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-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

S762-1022

Molecular Formula

C23H34N2O3S (C23 H34 N2 O3 S)

Compound Name

(8aR)-1-benzyl-N~4a~-(cyclohexylmethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

n/a

SMILES

O=C([C@@](CCCC1)(CC2)[C@H]1N(Cc1ccccc1)S2(=O)=O)NCC1CCCCC1

InChI

InChI=1S/C23H34N2O3S/c26-22(24-17-19-9-3-1-4-10-19)23-14-8-7-13-21(23)25(29(27,28)16-15-23)18-20-11-5-2-6-12-20/h2,5-6,11-12,19,21H,1,3-4,7-10,13-18H2,(H,24,26)/t21-,23-/m0/s1

InChI Key

XNMBFBCRFFAXBB-GMAHTHKFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.979

Distribution Coefficient, logD

3.979

Water Solubility, LogSw

-4.21

Polar Surface Area

56.323

Acid Dissociation Constant (pKa)

12.89

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

69.57

S762-1022 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S762-1022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-1022?
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What is the minimum amount of S762-1022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-1022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-1022
  • 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 S762-1022 available by request