C699-0650 Screening compound: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

C699-0650 Screening compound: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
C699-0650 Screening compound: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C699-0650
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

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

C699-0650

Molecular Formula

C23H28FN3OS (C23 H28 FN3 OS)

Compound Name

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

IUPAC name

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-34-dihydro-2H-14-benzothiazine-6-carboxamide

SMILES

CCN1C(CNC(c(cc2)cc3c2SCCN3Cc(cc2)ccc2F)=O)CCC1

InChI

InChI=1S/C23H28FN3OS/c1-2-26-11-3-4-20(26)15-25-23(28)18-7-10-22-21(14-18)27(12-13-29-22)16-17-5-8-19(24)9-6-17/h5-10,14,20H,2-4,11-13,15-16H2,1H3,(H,25,28)/t20-/m1/s1

InChI Key

PONLLOHPKYCQOD-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD14784334

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.418

Distribution Coefficient, logD

2.877

Water Solubility, LogSw

-3.87

Polar Surface Area

31.121

Acid Dissociation Constant (pKa)

13.87

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

C699-0650 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with C699-0650 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C699-0650?
Check Price and Availability of C699-0650, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C699-0650 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C699-0650
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C699-0650
  • 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 C699-0650 available by request