C685-0401 Screening compound: 2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)acetamide

C685-0401 Screening compound: 2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)acetamide
C685-0401 Screening compound: 2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C685-0401
2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)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

C685-0401

Molecular Formula

C22H25N3O3S2 (C22 H25 N3 O3 S2)

Compound Name

2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)acetamide

IUPAC name

2-[4-({55-dioxo-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazol-2-yl}amino)phenyl]-N-[2-(4-methylphenyl)ethyl]acetamide

SMILES

Cc1ccc(CCNC(Cc(cc2)ccc2NC2=NC(CS(C3)(=O)=O)C3S2)=O)cc1

InChI

InChI=1S/C22H25N3O3S2/c1-15-2-4-16(5-3-15)10-11-23-21(26)12-17-6-8-18(9-7-17)24-22-25-19-13-30(27,28)14-20(19)29-22/h2-9,19-20H,10-14H2,1H3,(H,23,26)(H,24,25)

InChI Key

XELXKGWYBRYUJB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.186

Distribution Coefficient, logD

2.186

Water Solubility, LogSw

-2.85

Polar Surface Area

71.383

Acid Dissociation Constant (pKa)

13.96

Base Dissociation Constant (pKb)

3.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.40

C685-0401 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C685-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C685-0401?
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What is the minimum amount of C685-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C685-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C685-0401
  • 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 C685-0401 available by request