S762-1013 Screening compound: (8aR)-1-benzyl-N~4a~-[2-(dimethylamino)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-1013 Screening compound: (8aR)-1-benzyl-N~4a~-[2-(dimethylamino)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-1013 Screening compound: (8aR)-1-benzyl-N~4a~-[2-(dimethylamino)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-1013
(8aR)-1-benzyl-N~4a~-[2-(dimethylamino)ethyl]-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

S762-1013

Molecular Formula

C20H31N3O3S (C20 H31 N3 O3 S)

Compound Name

(8aR)-1-benzyl-N~4a~-[2-(dimethylamino)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

(4aR8aR)-1-benzyl-N-[2-(dimethylamino)ethyl]-22-dioxo-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

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

InChI

InChI=1S/C20H31N3O3S/c1-22(2)14-13-21-19(24)20-11-7-6-10-18(20)23(27(25,26)15-12-20)16-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,21,24)/t18-,20-/m0/s1

InChI Key

LZZDMQRBHZTRQE-ICSRJNTNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.630

Distribution Coefficient, logD

-0.082

Water Solubility, LogSw

-2.42

Polar Surface Area

60.110

Acid Dissociation Constant (pKa)

12.09

Base Dissociation Constant (pKb)

9.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.00

S762-1013 in Drug Discovery

Included in Screening Libraries

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 S762-1013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-1013?
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What is the minimum amount of S762-1013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-1013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-1013
  • 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 S762-1013 available by request