S562-0029 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-[(7-oxoazepan-2-yl)methyl]propanamide

S562-0029 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-[(7-oxoazepan-2-yl)methyl]propanamide
S562-0029 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-[(7-oxoazepan-2-yl)methyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S562-0029
3-(1,3-benzothiazol-2-yl)-N-[(7-oxoazepan-2-yl)methyl]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

S562-0029

Molecular Formula

C17H21N3O2S (C17 H21 N3 O2 S)

Compound Name

3-(1,3-benzothiazol-2-yl)-N-[(7-oxoazepan-2-yl)methyl]propanamide

IUPAC name

3-(13-benzothiazol-2-yl)-N-[(7-oxoazepan-2-yl)methyl]propanamide

SMILES

O=C(CCc1nc(cccc2)c2s1)NCC(CCCC1)NC1=O

InChI

InChI=1S/C17H21N3O2S/c21-15(18-11-12-5-1-4-8-16(22)19-12)9-10-17-20-13-6-2-3-7-14(13)23-17/h2-3,6-7,12H,1,4-5,8-11H2,(H,18,21)(H,19,22)/t12-/m1/s1

InChI Key

SSYYTIFXJUERCI-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD29014747

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.779

Distribution Coefficient, logD

1.779

Water Solubility, LogSw

-2.24

Polar Surface Area

60.737

Acid Dissociation Constant (pKa)

14.72

Base Dissociation Constant (pKb)

0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.10

S562-0029 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S562-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S562-0029?
Check Price and Availability of S562-0029, 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 S562-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S562-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S562-0029
  • 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 S562-0029 available by request