S762-0128 Screening compound: (8aR)-1-ethyl-N~4a~-[2-(1-methyl-1H-1,3-benzimidazol-2-yl)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-0128 Screening compound: (8aR)-1-ethyl-N~4a~-[2-(1-methyl-1H-1,3-benzimidazol-2-yl)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-0128 Screening compound: (8aR)-1-ethyl-N~4a~-[2-(1-methyl-1H-1,3-benzimidazol-2-yl)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-0128
(8aR)-1-ethyl-N~4a~-[2-(1-methyl-1H-1,3-benzimidazol-2-yl)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

S762-0128

Molecular Formula

C21H30N4O3S (C21 H30 N4 O3 S)

Compound Name

(8aR)-1-ethyl-N~4a~-[2-(1-methyl-1H-1,3-benzimidazol-2-yl)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

(4aR8aR)-1-ethyl-N-[2-(1-methyl-1H-13-benzodiazol-2-yl)ethyl]-22-dioxo-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

CCN([C@@H](CCCC1)[C@]1(CC1)C(NCCc2nc(cccc3)c3n2C)=O)S1(=O)=O

InChI

InChI=1S/C21H30N4O3S/c1-3-25-18-10-6-7-12-21(18,13-15-29(25,27)28)20(26)22-14-11-19-23-16-8-4-5-9-17(16)24(19)2/h4-5,8-9,18H,3,6-7,10-15H2,1-2H3,(H,22,26)/t18-,21-/m0/s1

InChI Key

CNXAOSPABFWNQZ-RXVVDRJESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.796

Distribution Coefficient, logD

1.727

Water Solubility, LogSw

-2.41

Polar Surface Area

67.955

Acid Dissociation Constant (pKa)

13.62

Base Dissociation Constant (pKb)

6.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

S762-0128 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S762-0128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-0128?
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What is the minimum amount of S762-0128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-0128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-0128
  • 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 S762-0128 available by request