D006-0277 Screening compound: 3-cyclopentyl-8-(4-ethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

D006-0277 Screening compound: 3-cyclopentyl-8-(4-ethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
D006-0277 Screening compound: 3-cyclopentyl-8-(4-ethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D006-0277
3-cyclopentyl-8-(4-ethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

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

D006-0277

Molecular Formula

C21H25N3O2S (C21 H25 N3 O2 S)

Compound Name

3-cyclopentyl-8-(4-ethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

IUPAC name

3-cyclopentyl-8-(4-ethoxyphenyl)-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazine-9-carbonitrile

SMILES

CCOc1ccc(C(CC(N2C3)=O)C(C#N)=C2SCN3C2CCCC2)cc1

InChI

InChI=1S/C21H25N3O2S/c1-2-26-17-9-7-15(8-10-17)18-11-20(25)24-13-23(16-5-3-4-6-16)14-27-21(24)19(18)12-22/h7-10,16,18H,2-6,11,13-14H2,1H3/t18-/m1/s1

InChI Key

LSZHKNGJJBSCEW-GOSISDBHSA-N

MDL Number (MFCD)

MFCD10086906

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.785

Distribution Coefficient, logD

3.784

Water Solubility, LogSw

-3.79

Polar Surface Area

45.097

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

4.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.40

D006-0277 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 D006-0277 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D006-0277?
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What is the minimum amount of D006-0277 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D006-0277
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D006-0277
  • 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 D006-0277 available by request