C082-0122 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-[2-(methylsulfanyl)phenyl]propanamide

C082-0122 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-[2-(methylsulfanyl)phenyl]propanamide
C082-0122 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-[2-(methylsulfanyl)phenyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C082-0122
3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-[2-(methylsulfanyl)phenyl]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

C082-0122

Molecular Formula

C19H20N2O3S (C19 H20 N2 O3 S)

Compound Name

3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-[2-(methylsulfanyl)phenyl]propanamide

IUPAC name

3-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}-N-[2-(methylsulfanyl)phenyl]propanamide

SMILES

CSc(cccc1)c1NC(CCN(C(C1C2C3C=CC1C3)=O)C2=O)=O

InChI

InChI=1S/C19H20N2O3S/c1-25-14-5-3-2-4-13(14)20-15(22)8-9-21-18(23)16-11-6-7-12(10-11)17(16)19(21)24/h2-7,11-12,16-17H,8-10H2,1H3,(H,20,22)

InChI Key

FFYWQMPHBRVHHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717912

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.45

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

1.540

Distribution Coefficient, logD

1.540

Water Solubility, LogSw

-2.32

Polar Surface Area

52.766

Acid Dissociation Constant (pKa)

11.90

Base Dissociation Constant (pKb)

-2.25

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

42.10

C082-0122 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C082-0122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C082-0122?
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What is the minimum amount of C082-0122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C082-0122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C082-0122
  • 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 C082-0122 available by request