C700-0966 Screening compound: N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-{[(2E)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide

C700-0966 Screening compound: N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-{[(2E)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide
C700-0966 Screening compound: N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-{[(2E)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0966
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-{[(2E)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide

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

C700-0966

Molecular Formula

C38H40N4O2S (C38 H40 N4 O2 S)

Compound Name

N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-{[(2E)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide

IUPAC name

N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-{[(2E)-4-[(25-dimethylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]methyl}benzamide

SMILES

Cc1cc(CN(c(cccc2)c2S/C2=C/c(cc3)ccc3C(NCCN3CCN(Cc4ccccc4)CC3)=O)C2=O)c(C)cc1

InChI

InChI=1S/C38H40N4O2S/c1-28-12-13-29(2)33(24-28)27-42-34-10-6-7-11-35(34)45-36(38(42)44)25-30-14-16-32(17-15-30)37(43)39-18-19-40-20-22-41(23-21-40)26-31-8-4-3-5-9-31/h3-17,24-25H,18-23,26-27H2,1-2H3,(H,39,43)

InChI Key

UDSBQEPYPQZNIZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14785161

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

616.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.672

Distribution Coefficient, logD

6.533

Water Solubility, LogSw

-5.51

Polar Surface Area

46.847

Acid Dissociation Constant (pKa)

12.35

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

C700-0966 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 C700-0966 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0966?
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What is the minimum amount of C700-0966 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0966
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0966
  • 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 C700-0966 available by request