Y040-6487 Screening compound: 2-benzyl-N~2~-isopentyl-4-oxo-3,4-dihydro-2H-1,3-benzothiazine-2-carboxamide

Y040-6487 Screening compound: 2-benzyl-N~2~-isopentyl-4-oxo-3,4-dihydro-2H-1,3-benzothiazine-2-carboxamide
Y040-6487 Screening compound: 2-benzyl-N~2~-isopentyl-4-oxo-3,4-dihydro-2H-1,3-benzothiazine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-6487
2-benzyl-N~2~-isopentyl-4-oxo-3,4-dihydro-2H-1,3-benzothiazine-2-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

Y040-6487

Molecular Formula

C21H24N2O2S (C21 H24 N2 O2 S)

Compound Name

2-benzyl-N~2~-isopentyl-4-oxo-3,4-dihydro-2H-1,3-benzothiazine-2-carboxamide

IUPAC name

2-benzyl-N-(3-methylbutyl)-4-oxo-34-dihydro-2H-13-benzothiazine-2-carboxamide

SMILES

CC(C)CCNC(C(Cc1ccccc1)(N1)Sc(cccc2)c2C1=O)=O

InChI

InChI=1S/C21H24N2O2S/c1-15(2)12-13-22-20(25)21(14-16-8-4-3-5-9-16)23-19(24)17-10-6-7-11-18(17)26-21/h3-11,15H,12-14H2,1-2H3,(H,22,25)(H,23,24)/t21-/m0/s1

InChI Key

HWOUWPPEHXRNNT-NRFANRHFSA-N

MDL Number (MFCD)

MFCD27959960

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.211

Distribution Coefficient, logD

4.211

Water Solubility, LogSw

-4.28

Polar Surface Area

49.458

Acid Dissociation Constant (pKa)

11.81

Base Dissociation Constant (pKb)

3.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

Y040-6487 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 Y040-6487 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-6487?
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What is the minimum amount of Y040-6487 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-6487
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-6487
  • 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 Y040-6487 available by request