C791-0736 Screening compound: 1-(2,3-DIMETHYLCYCLOHEXYL)-3-{4-[(4-METHYLPHENYL)METHYL]-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-6-YL}UREA

C791-0736 Screening compound: 1-(2,3-DIMETHYLCYCLOHEXYL)-3-{4-[(4-METHYLPHENYL)METHYL]-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-6-YL}UREA
C791-0736 Screening compound: 1-(2,3-DIMETHYLCYCLOHEXYL)-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 C791-0736
1-(2,3-DIMETHYLCYCLOHEXYL)-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

C791-0736

Molecular Formula

C25H31N3O2S (C25 H31 N3 O2 S)

Compound Name

1-(2,3-DIMETHYLCYCLOHEXYL)-3-{4-[(4-METHYLPHENYL)METHYL]-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-6-YL}UREA

IUPAC name

n/a

SMILES

CC(CCC1)C(C)C1NC(Nc(cc1)cc(N2Cc3ccc(C)cc3)c1SCC2=O)=O

InChI

InChI=1S/C25H31N3O2S/c1-16-7-9-19(10-8-16)14-28-22-13-20(11-12-23(22)31-15-24(28)29)26-25(30)27-21-6-4-5-17(2)18(21)3/h7-13,17-18,21H,4-6,14-15H2,1-3H3,(H2,26,27,30)

InChI Key

YIZLBRLMQGPHGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795882

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.119

Distribution Coefficient, logD

5.119

Water Solubility, LogSw

-4.86

Polar Surface Area

49.359

Acid Dissociation Constant (pKa)

12.69

Base Dissociation Constant (pKb)

1.79

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

44.00

C791-0736 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C791-0736 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0736?
Check Price and Availability of C791-0736, 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 C791-0736 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0736
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0736
  • 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 C791-0736 available by request