C679-6002 Screening compound: N~1~-{4-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-1-adamantanecarboxamide

C679-6002 Screening compound: N~1~-{4-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-1-adamantanecarboxamide
C679-6002 Screening compound: N~1~-{4-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-1-adamantanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-6002
N~1~-{4-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-1-adamantanecarboxamide

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

C679-6002

Molecular Formula

C28H31N3O3S (C28 H31 N3 O3 S)

Compound Name

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

IUPAC name

N-[4-({13-oxo-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-2(7)911-trien-11-yl}methoxy)phenyl]adamantane-1-carboxamide

SMILES

O=C(C1(CC(C2)C3)CC3CC2C1)Nc(cc1)ccc1OCC(N=C1SC(CCCC2)=C2N11)=CC1=O

InChI

InChI=1S/C28H31N3O3S/c32-25-12-21(30-27-31(25)23-3-1-2-4-24(23)35-27)16-34-22-7-5-20(6-8-22)29-26(33)28-13-17-9-18(14-28)11-19(10-17)15-28/h5-8,12,17-19H,1-4,9-11,13-16H2,(H,29,33)

InChI Key

NYWFYVQHIDLJGN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.342

Distribution Coefficient, logD

5.342

Water Solubility, LogSw

-5.59

Polar Surface Area

56.727

Acid Dissociation Constant (pKa)

11.30

Base Dissociation Constant (pKb)

1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.60

C679-6002 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C679-6002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-6002?
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What is the minimum amount of C679-6002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-6002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-6002
  • 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 C679-6002 available by request