C798-1041 Screening compound: N-[2-(adamantan-1-ylsulfanyl)ethyl]-5-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)thiophene-2-carboxamide

C798-1041 Screening compound: N-[2-(adamantan-1-ylsulfanyl)ethyl]-5-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
C798-1041 Screening compound: N-[2-(adamantan-1-ylsulfanyl)ethyl]-5-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-1041
N-[2-(adamantan-1-ylsulfanyl)ethyl]-5-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)thiophene-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

C798-1041

Molecular Formula

C25H29ClN2O2S2 (C25 H29 ClN2 O2 S2)

Compound Name

N-[2-(adamantan-1-ylsulfanyl)ethyl]-5-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)thiophene-2-carboxamide

IUPAC name

N-[2-(adamantan-1-ylsulfanyl)ethyl]-5-(6-chloro-34-dihydro-2H-14-benzoxazin-4-yl)thiophene-2-carboxamide

SMILES

O=C(c1ccc(N2c(cc(cc3)Cl)c3OCC2)s1)NCCSC1(CC(C2)C3)CC3CC2C1

InChI

InChI=1S/C25H29ClN2O2S2/c26-19-1-2-21-20(12-19)28(6-7-30-21)23-4-3-22(32-23)24(29)27-5-8-31-25-13-16-9-17(14-25)11-18(10-16)15-25/h1-4,12,16-18H,5-11,13-15H2,(H,27,29)

InChI Key

SVWDUDAWXBYQOR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799187

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.1

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.568

Distribution Coefficient, logD

6.568

Water Solubility, LogSw

-6.54

Polar Surface Area

35.965

Acid Dissociation Constant (pKa)

14.73

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.00

C798-1041 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C798-1041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-1041?
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What is the minimum amount of C798-1041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-1041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-1041
  • 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 C798-1041 available by request