C493-0597 Screening compound: N-cycloheptyl-2-{4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide

C493-0597 Screening compound: N-cycloheptyl-2-{4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide
C493-0597 Screening compound: N-cycloheptyl-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 C493-0597
N-cycloheptyl-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

C493-0597

Molecular Formula

C25H29FN2O2S (C25 H29 FN2 O2 S)

Compound Name

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

IUPAC name

N-cycloheptyl-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(NC1CCCCCC1)=O

InChI

InChI=1S/C25H29FN2O2S/c1-17(24(29)27-20-8-4-2-3-5-9-20)23-25(30)28(16-18-12-14-19(26)15-13-18)21-10-6-7-11-22(21)31-23/h6-7,10-15,17,20,23H,2-5,8-9,16H2,1H3,(H,27,29)

InChI Key

HRBMUNMHAGFTEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14761833

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.379

Distribution Coefficient, logD

5.379

Water Solubility, LogSw

-5.17

Polar Surface Area

39.811

Acid Dissociation Constant (pKa)

13.96

Base Dissociation Constant (pKb)

5.35

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

C493-0597 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C493-0597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C493-0597?
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What is the minimum amount of C493-0597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C493-0597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C493-0597
  • 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 C493-0597 available by request