C493-0623 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide

C493-0623 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide
C493-0623 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C493-0623
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide

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

C493-0623

Molecular Formula

C26H29FN2O2S (C26 H29 FN2 O2 S)

Compound Name

N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide

IUPAC name

N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[(4-fluorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-yl}propanamide

SMILES

CC(C1Sc(cccc2)c2N(Cc(cc2)ccc2F)C1=O)C(NCCC1=CCCCC1)=O

InChI

InChI=1S/C26H29FN2O2S/c1-18(25(30)28-16-15-19-7-3-2-4-8-19)24-26(31)29(17-20-11-13-21(27)14-12-20)22-9-5-6-10-23(22)32-24/h5-7,9-14,18,24H,2-4,8,15-17H2,1H3,(H,28,30)

InChI Key

YHSHVCOSYYFXHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14761839

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.830

Distribution Coefficient, logD

4.830

Water Solubility, LogSw

-4.34

Polar Surface Area

39.788

Acid Dissociation Constant (pKa)

14.19

Base Dissociation Constant (pKb)

-0.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.50

C493-0623 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C493-0623 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C493-0623?
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What is the minimum amount of C493-0623 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C493-0623
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C493-0623
  • 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 C493-0623 available by request