S762-0696 Screening compound: (8aR)-N~4a~-[2-(1H-imidazol-1-yl)ethyl]-1-(2-methoxyethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-0696 Screening compound: (8aR)-N~4a~-[2-(1H-imidazol-1-yl)ethyl]-1-(2-methoxyethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-0696 Screening compound: (8aR)-N~4a~-[2-(1H-imidazol-1-yl)ethyl]-1-(2-methoxyethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-0696
(8aR)-N~4a~-[2-(1H-imidazol-1-yl)ethyl]-1-(2-methoxyethyl)-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

S762-0696

Molecular Formula

C17H28N4O4S (C17 H28 N4 O4 S)

Compound Name

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

IUPAC name

(4aR8aR)-N-[2-(1H-imidazol-1-yl)ethyl]-1-(2-methoxyethyl)-22-dioxo-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

COCCN([C@@H](CCCC1)[C@]1(CC1)C(NCCn2cncc2)=O)S1(=O)=O

InChI

InChI=1S/C17H28N4O4S/c1-25-12-11-21-15-4-2-3-5-17(15,6-13-26(21,23)24)16(22)19-8-10-20-9-7-18-14-20/h7,9,14-15H,2-6,8,10-13H2,1H3,(H,19,22)/t15-,17-/m0/s1

InChI Key

HCYRCLYRVRJCAR-RDJZCZTQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.250

Distribution Coefficient, logD

-0.396

Water Solubility, LogSw

-1.35

Polar Surface Area

77.366

Acid Dissociation Constant (pKa)

13.76

Base Dissociation Constant (pKb)

7.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

76.47

S762-0696 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 S762-0696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-0696?
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What is the minimum amount of S762-0696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-0696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-0696
  • 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 S762-0696 available by request