Y502-0191 Screening compound: (E)-N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-{3-[(4-bromophenoxy)methyl]-4-methoxyphenyl}-2-propenamide

Y502-0191 Screening compound: (E)-N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-{3-[(4-bromophenoxy)methyl]-4-methoxyphenyl}-2-propenamide
Y502-0191 Screening compound: (E)-N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-{3-[(4-bromophenoxy)methyl]-4-methoxyphenyl}-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-0191
(E)-N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-{3-[(4-bromophenoxy)methyl]-4-methoxyphenyl}-2-propenamide

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

Y502-0191

Molecular Formula

C30H31BrN2O3S (C30 H31 BrN2 O3 S)

Compound Name

(E)-N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-{3-[(4-bromophenoxy)methyl]-4-methoxyphenyl}-2-propenamide

IUPAC name

(2E)-N-[4-(adamantan-1-yl)-13-thiazol-2-yl]-3-{3-[(4-bromophenoxy)methyl]-4-methoxyphenyl}prop-2-enamide

SMILES

COc1c(COc(cc2)ccc2Br)cc(/C=C/C(Nc2nc(C3(CC(C4)C5)CC5CC4C3)cs2)=O)cc1

InChI

InChI=1S/C30H31BrN2O3S/c1-35-26-8-2-19(13-23(26)17-36-25-6-4-24(31)5-7-25)3-9-28(34)33-29-32-27(18-37-29)30-14-20-10-21(15-30)12-22(11-20)16-30/h2-9,13,18,20-22H,10-12,14-17H2,1H3,(H,32,33,34)

InChI Key

QXXARVDVFXJBTO-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

579.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

9.004

Distribution Coefficient, logD

8.997

Water Solubility, LogSw

-5.74

Polar Surface Area

47.782

Acid Dissociation Constant (pKa)

9.18

Base Dissociation Constant (pKb)

1.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

Y502-0191 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 Y502-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-0191?
Check Price and Availability of Y502-0191, 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 Y502-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-0191
  • 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 Y502-0191 available by request