T003-0530 Screening compound: 4-benzyl-8-(5-hexynoyl)-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione

T003-0530 Screening compound: 4-benzyl-8-(5-hexynoyl)-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
T003-0530 Screening compound: 4-benzyl-8-(5-hexynoyl)-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound T003-0530
4-benzyl-8-(5-hexynoyl)-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione

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

T003-0530

Molecular Formula

C20H24N2O4S (C20 H24 N2 O4 S)

Compound Name

4-benzyl-8-(5-hexynoyl)-1lambda~6~-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione

IUPAC name

4-benzyl-8-(hex-5-ynoyl)-1lambda6-thia-48-diazaspiro[4.5]decane-113-trione

SMILES

C#CCCCC(N(CC1)CCC1(N(Cc1ccccc1)C(C1)=O)S1(=O)=O)=O

InChI

InChI=1S/C20H24N2O4S/c1-2-3-5-10-18(23)21-13-11-20(12-14-21)22(19(24)16-27(20,25)26)15-17-8-6-4-7-9-17/h1,4,6-9H,3,5,10-16H2

InChI Key

RFZOSSMLOSFAIU-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.277

Distribution Coefficient, logD

1.212

Water Solubility, LogSw

-2.06

Polar Surface Area

61.422

Acid Dissociation Constant (pKa)

8.19

Base Dissociation Constant (pKb)

-2.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

T003-0530 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 T003-0530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T003-0530?
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What is the minimum amount of T003-0530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T003-0530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T003-0530
  • 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 T003-0530 available by request