S629-0144 Screening compound: 3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide

S629-0144 Screening compound: 3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide
S629-0144 Screening compound: 3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-0144
3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide

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

S629-0144

Molecular Formula

C18H24N2O5S (C18 H24 N2 O5 S)

Compound Name

3-(4-acetyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide

IUPAC name

3-(4-acetyl-2345-tetrahydro-14-benzoxazepin-7-yl)-N-(11-dioxo-1lambda6-thiolan-3-yl)propanamide

SMILES

CC(N1Cc(cc(CCC(NC(CC2)CS2(=O)=O)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C18H24N2O5S/c1-13(21)20-7-8-25-17-4-2-14(10-15(17)11-20)3-5-18(22)19-16-6-9-26(23,24)12-16/h2,4,10,16H,3,5-9,11-12H2,1H3,(H,19,22)/t16-/m1/s1

InChI Key

BHEKLFLMGWAKPK-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD31990644

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.179

Distribution Coefficient, logD

0.179

Water Solubility, LogSw

-2.38

Polar Surface Area

77.933

Acid Dissociation Constant (pKa)

15.33

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S629-0144 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S629-0144 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0144?
Check Price and Availability of S629-0144, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S629-0144 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0144
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0144
  • 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 S629-0144 available by request