C714-0410 Screening compound: 5-[2-oxo-2-(piperidin-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

C714-0410 Screening compound: 5-[2-oxo-2-(piperidin-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
C714-0410 Screening compound: 5-[2-oxo-2-(piperidin-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C714-0410
5-[2-oxo-2-(piperidin-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

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

C714-0410

Molecular Formula

C25H30N2O5S (C25 H30 N2 O5 S)

Compound Name

5-[2-oxo-2-(piperidin-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

IUPAC name

5-[2-oxo-2-(piperidin-1-yl)ethyl]-2-(345-trimethoxyphenyl)-2345-tetrahydro-15-benzothiazepin-4-one

SMILES

COc1cc(C(C2)Sc(cccc3)c3N(CC(N3CCCCC3)=O)C2=O)cc(OC)c1OC

InChI

InChI=1S/C25H30N2O5S/c1-30-19-13-17(14-20(31-2)25(19)32-3)22-15-23(28)27(18-9-5-6-10-21(18)33-22)16-24(29)26-11-7-4-8-12-26/h5-6,9-10,13-14,22H,4,7-8,11-12,15-16H2,1-3H3/t22-/m0/s1

InChI Key

OJNTTXSWVFABGU-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD04472347

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.446

Distribution Coefficient, logD

3.446

Water Solubility, LogSw

-3.88

Polar Surface Area

55.049

Acid Dissociation Constant (pKa)

22.20

Base Dissociation Constant (pKb)

4.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

C714-0410 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 C714-0410 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C714-0410?
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What is the minimum amount of C714-0410 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C714-0410
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C714-0410
  • 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 C714-0410 available by request