C250-0591 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(4-methylphenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-2-yl]sulfanyl}acetamide

C250-0591 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(4-methylphenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-2-yl]sulfanyl}acetamide
C250-0591 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(4-methylphenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C250-0591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(4-methylphenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-2-yl]sulfanyl}acetamide

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

C250-0591

Molecular Formula

C26H29N3O3S (C26 H29 N3 O3 S)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(4-methylphenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-2-yl]sulfanyl}acetamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-{[3-(4-methylphenyl)-14-diazaspiro[4.6]undeca-13-dien-2-yl]sulfanyl}acetamide

SMILES

Cc(cc1)ccc1C1=NC2(CCCCCC2)N=C1SCC(Nc(cc1)cc2c1OCCO2)=O

InChI

InChI=1S/C26H29N3O3S/c1-18-6-8-19(9-7-18)24-25(29-26(28-24)12-4-2-3-5-13-26)33-17-23(30)27-20-10-11-21-22(16-20)32-15-14-31-21/h6-11,16H,2-5,12-15,17H2,1H3,(H,27,30)

InChI Key

AJTHEIFZILHINA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736059

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.230

Distribution Coefficient, logD

4.230

Water Solubility, LogSw

-4.22

Polar Surface Area

56.384

Acid Dissociation Constant (pKa)

11.56

Base Dissociation Constant (pKb)

1.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.30

C250-0591 in Drug Discovery

Included in Screening Libraries

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 C250-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C250-0591?
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What is the minimum amount of C250-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C250-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C250-0591
  • 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 C250-0591 available by request