Y042-3429 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1,3-thiazol-2-yl)-3-pyrrolidinecarboxamide

Y042-3429 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1,3-thiazol-2-yl)-3-pyrrolidinecarboxamide
Y042-3429 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1,3-thiazol-2-yl)-3-pyrrolidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-3429
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1,3-thiazol-2-yl)-3-pyrrolidinecarboxamide

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

Y042-3429

Molecular Formula

C16H15N3O4S (C16 H15 N3 O4 S)

Compound Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1,3-thiazol-2-yl)-3-pyrrolidinecarboxamide

IUPAC name

1-(23-dihydro-14-benzodioxin-6-yl)-5-oxo-N-(13-thiazol-2-yl)pyrrolidine-3-carboxamide

SMILES

O=C(C(CC1=O)CN1c(cc1)cc2c1OCCO2)Nc1nccs1

InChI

InChI=1S/C16H15N3O4S/c20-14-7-10(15(21)18-16-17-3-6-24-16)9-19(14)11-1-2-12-13(8-11)23-5-4-22-12/h1-3,6,8,10H,4-5,7,9H2,(H,17,18,21)/t10-/m0/s1

InChI Key

KWJNHGRTXGGXAI-JTQLQIEISA-N

MDL Number (MFCD)

MFCD04842096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.673

Distribution Coefficient, logD

0.660

Water Solubility, LogSw

-2.31

Polar Surface Area

66.381

Acid Dissociation Constant (pKa)

8.92

Base Dissociation Constant (pKb)

1.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

Y042-3429 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-3429 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-3429?
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What is the minimum amount of Y042-3429 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-3429
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-3429
  • 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 Y042-3429 available by request