4676-0646 Screening compound: N-benzyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

4676-0646 Screening compound: N-benzyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
4676-0646 Screening compound: N-benzyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4676-0646
N-benzyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

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

4676-0646

Molecular Formula

C18H15F3N2O2S (C18 H15 F3 N2 O2 S)

Compound Name

N-benzyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

IUPAC name

N-benzyl-2-[3-oxo-6-(trifluoromethyl)-34-dihydro-2H-14-benzothiazin-2-yl]acetamide

SMILES

O=C(CC1Sc(ccc(C(F)(F)F)c2)c2NC1=O)NCc1ccccc1

InChI

InChI=1S/C18H15F3N2O2S/c19-18(20,21)12-6-7-14-13(8-12)23-17(25)15(26-14)9-16(24)22-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,22,24)(H,23,25)/t15-/m0/s1

InChI Key

IRNKLBMXVNPUGE-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD01847783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.602

Distribution Coefficient, logD

3.602

Water Solubility, LogSw

-3.94

Polar Surface Area

49.316

Acid Dissociation Constant (pKa)

10.71

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

4676-0646 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 4676-0646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4676-0646?
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What is the minimum amount of 4676-0646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4676-0646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4676-0646
  • 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 4676-0646 available by request