8008-0654 Screening compound: 2-[(4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

8008-0654 Screening compound: 2-[(4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
8008-0654 Screening compound: 2-[(4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-0654
2-[(4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

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

8008-0654

Molecular Formula

C21H16N4O3S2 (C21 H16 N4 O3 S2)

Compound Name

2-[(4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

IUPAC name

2-[(46-dioxo-5-phenyl-1456-tetrahydropyrimidin-2-yl)sulfanyl]-N-(4-phenyl-13-thiazol-2-yl)acetamide

SMILES

O=C(CSC(NC(C1c2ccccc2)=O)=NC1=O)Nc1nc(-c2ccccc2)cs1

InChI

InChI=1S/C21H16N4O3S2/c26-16(23-20-22-15(11-29-20)13-7-3-1-4-8-13)12-30-21-24-18(27)17(19(28)25-21)14-9-5-2-6-10-14/h1-11,17H,12H2,(H,22,23,26)(H,24,25,27,28)

InChI Key

CVHJQNXQQGYDBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01305729

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.293

Distribution Coefficient, logD

-4.829

Water Solubility, LogSw

-3.48

Polar Surface Area

80.947

Acid Dissociation Constant (pKa)

1.45

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.50

8008-0654 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Epigenetics Focused Set (26518 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 8008-0654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-0654?
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What is the minimum amount of 8008-0654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-0654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-0654
  • 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 8008-0654 available by request