S762-1005 Screening compound: (8aR)-1-benzyl-N~4a~-(cyclopropylmethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-1005 Screening compound: (8aR)-1-benzyl-N~4a~-(cyclopropylmethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-1005 Screening compound: (8aR)-1-benzyl-N~4a~-(cyclopropylmethyl)-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-1005
(8aR)-1-benzyl-N~4a~-(cyclopropylmethyl)-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

S762-1005

Molecular Formula

C20H28N2O3S (C20 H28 N2 O3 S)

Compound Name

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

IUPAC name

(4aR8aR)-1-benzyl-N-(cyclopropylmethyl)-22-dioxo-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

O=C([C@@](CCCC1)(CC2)[C@H]1N(Cc1ccccc1)S2(=O)=O)NCC1CC1

InChI

InChI=1S/C20H28N2O3S/c23-19(21-14-16-9-10-16)20-11-5-4-8-18(20)22(26(24,25)13-12-20)15-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2,(H,21,23)/t18-,20-/m0/s1

InChI Key

MAZZVRGEFBNEDI-ICSRJNTNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.52

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

2.625

Distribution Coefficient, logD

2.625

Water Solubility, LogSw

-2.94

Polar Surface Area

56.654

Acid Dissociation Constant (pKa)

14.21

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.00

S762-1005 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 S762-1005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-1005?
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What is the minimum amount of S762-1005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-1005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-1005
  • 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 S762-1005 available by request