C791-0799 Screening compound: 1-{3-[benzyl(propan-2-yl)amino]propyl}-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea

C791-0799 Screening compound: 1-{3-[benzyl(propan-2-yl)amino]propyl}-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea
C791-0799 Screening compound: 1-{3-[benzyl(propan-2-yl)amino]propyl}-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0799
1-{3-[benzyl(propan-2-yl)amino]propyl}-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea

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

C791-0799

Molecular Formula

C30H36N4O2S (C30 H36 N4 O2 S)

Compound Name

1-{3-[benzyl(propan-2-yl)amino]propyl}-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea

IUPAC name

1-{3-[benzyl(propan-2-yl)amino]propyl}-3-{4-[(4-methylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-6-yl}urea

SMILES

CC(C)N(CCCNC(Nc(cc1)cc(N2Cc3ccc(C)cc3)c1SCC2=O)=O)Cc1ccccc1

InChI

InChI=1S/C30H36N4O2S/c1-22(2)33(19-24-8-5-4-6-9-24)17-7-16-31-30(36)32-26-14-15-28-27(18-26)34(29(35)21-37-28)20-25-12-10-23(3)11-13-25/h4-6,8-15,18,22H,7,16-17,19-21H2,1-3H3,(H2,31,32,36)

InChI Key

IBQMJHBJFYALLA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795925

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.71

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.663

Distribution Coefficient, logD

3.878

Water Solubility, LogSw

-5.23

Polar Surface Area

52.683

Acid Dissociation Constant (pKa)

12.24

Base Dissociation Constant (pKb)

9.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with C791-0799 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0799?
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What is the minimum amount of C791-0799 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0799
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0799
  • 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 C791-0799 available by request