C799-0525 Screening compound: 2-methyl-N-[3-({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)phenyl]-5,6-dihydro-1,4-oxathiine-3-carboxamide

C799-0525 Screening compound: 2-methyl-N-[3-({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)phenyl]-5,6-dihydro-1,4-oxathiine-3-carboxamide
C799-0525 Screening compound: 2-methyl-N-[3-({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)phenyl]-5,6-dihydro-1,4-oxathiine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0525
2-methyl-N-[3-({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)phenyl]-5,6-dihydro-1,4-oxathiine-3-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

C799-0525

Molecular Formula

C21H22N2O3S2 (C21 H22 N2 O3 S2)

Compound Name

2-methyl-N-[3-({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)phenyl]-5,6-dihydro-1,4-oxathiine-3-carboxamide

IUPAC name

2-methyl-N-[3-({[4-(methylsulfanyl)phenyl]methyl}carbamoyl)phenyl]-56-dihydro-14-oxathiine-3-carboxamide

SMILES

CC1=C(C(Nc2cc(C(NCc(cc3)ccc3SC)=O)ccc2)=O)SCCO1

InChI

InChI=1S/C21H22N2O3S2/c1-14-19(28-11-10-26-14)21(25)23-17-5-3-4-16(12-17)20(24)22-13-15-6-8-18(27-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H,23,25)

InChI Key

WGJIREYKQIDBTM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799568

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.245

Distribution Coefficient, logD

3.238

Water Solubility, LogSw

-3.44

Polar Surface Area

56.014

Acid Dissociation Constant (pKa)

9.20

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with C799-0525 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C799-0525 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0525
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0525
  • 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 C799-0525 available by request