D354-0199 Screening compound: N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(3-fluoro-4-methylphenyl)-N~3~-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide

D354-0199 Screening compound: N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(3-fluoro-4-methylphenyl)-N~3~-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide
D354-0199 Screening compound: N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(3-fluoro-4-methylphenyl)-N~3~-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D354-0199
N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(3-fluoro-4-methylphenyl)-N~3~-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide

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

D354-0199

Molecular Formula

C21H21FN2O5S (C21 H21 FN2 O5 S)

Compound Name

N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(3-fluoro-4-methylphenyl)-N~3~-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-5-(3-fluoro-4-methylphenyl)-N-[(5-methylfuran-2-yl)methyl]-12-oxazole-3-carboxamide

SMILES

Cc1ccc(CN(C(CC2)CS2(=O)=O)C(c2noc(-c3cc(F)c(C)cc3)c2)=O)o1

InChI

InChI=1S/C21H21FN2O5S/c1-13-3-5-15(9-18(13)22)20-10-19(23-29-20)21(25)24(11-17-6-4-14(2)28-17)16-7-8-30(26,27)12-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3/t16-/m1/s1

InChI Key

KOVVPHHZPSIEEX-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD12914523

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.241

Distribution Coefficient, logD

3.241

Water Solubility, LogSw

-3.33

Polar Surface Area

72.658

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-7.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

D354-0199 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 D354-0199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D354-0199?
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What is the minimum amount of D354-0199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D354-0199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D354-0199
  • 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 D354-0199 available by request