C679-5953 Screening compound: N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenoxyacetamide

C679-5953 Screening compound: N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenoxyacetamide
C679-5953 Screening compound: N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-5953
N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenoxyacetamide

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

C679-5953

Molecular Formula

C25H23N3O4S (C25 H23 N3 O4 S)

Compound Name

N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenoxyacetamide

IUPAC name

N-[3-({13-oxo-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-2(7)911-trien-11-yl}methoxy)phenyl]-2-phenoxyacetamide

SMILES

O=C(COc1ccccc1)Nc1cccc(OCC(N=C2SC(CCCC3)=C3N22)=CC2=O)c1

InChI

InChI=1S/C25H23N3O4S/c29-23(16-32-19-8-2-1-3-9-19)26-17-7-6-10-20(13-17)31-15-18-14-24(30)28-21-11-4-5-12-22(21)33-25(28)27-18/h1-3,6-10,13-14H,4-5,11-12,15-16H2,(H,26,29)

InChI Key

JBPMXTWBVRCVID-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26965472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.747

Distribution Coefficient, logD

3.747

Water Solubility, LogSw

-4.05

Polar Surface Area

63.979

Acid Dissociation Constant (pKa)

11.94

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

C679-5953 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C679-5953 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C679-5953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-5953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-5953
  • 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 C679-5953 available by request