S762-0694 Screening compound: (8aR)-N~4a~-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-N~4a~-methyl-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-0694 Screening compound: (8aR)-N~4a~-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-N~4a~-methyl-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-0694 Screening compound: (8aR)-N~4a~-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-N~4a~-methyl-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-0694
(8aR)-N~4a~-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-N~4a~-methyl-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

S762-0694

Molecular Formula

C19H32N4O4S (C19 H32 N4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1nn(C)cc1CN(C)C([C@@](CCCC1)(CC2)[C@H]1N(CCOC)S2(=O)=O)=O

InChI

InChI=1S/C19H32N4O4S/c1-15-16(14-22(3)20-15)13-21(2)18(24)19-8-6-5-7-17(19)23(10-11-27-4)28(25,26)12-9-19/h14,17H,5-13H2,1-4H3/t17-,19-/m0/s1

InChI Key

NZADHTQUGGKIOX-HKUYNNGSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.203

Distribution Coefficient, logD

0.203

Water Solubility, LogSw

-1.14

Polar Surface Area

71.623

Acid Dissociation Constant (pKa)

21.31

Base Dissociation Constant (pKb)

1.79

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

78.95

S762-0694 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 S762-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-0694?
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What is the minimum amount of S762-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-0694
  • 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 S762-0694 available by request