8013-2180 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

8013-2180 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
8013-2180 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2180
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-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

8013-2180

Molecular Formula

C22H25N5O3S (C22 H25 N5 O3 S)

Compound Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

COc(ccc(CCNC(CSc1nnc(-c2cnccc2)n1CC=C)=O)c1)c1OC

InChI

InChI=1S/C22H25N5O3S/c1-4-12-27-21(17-6-5-10-23-14-17)25-26-22(27)31-15-20(28)24-11-9-16-7-8-18(29-2)19(13-16)30-3/h4-8,10,13-14H,1,9,11-12,15H2,2-3H3,(H,24,28)

InChI Key

RQFDJVRZHYEVRX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03611851

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.534

Distribution Coefficient, logD

1.521

Water Solubility, LogSw

-1.87

Polar Surface Area

73.311

Acid Dissociation Constant (pKa)

14.66

Base Dissociation Constant (pKb)

5.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

References: we are preparing a list of scientific research reports with 8013-2180 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2180
  • 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 8013-2180 available by request