8017-4587 Screening compound: N~1~-(3,5-dimethylphenyl)-2-({4-methyl-5-[(2-oxo-4-phenyl-1-pyrrolidinyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

8017-4587 Screening compound: N~1~-(3,5-dimethylphenyl)-2-({4-methyl-5-[(2-oxo-4-phenyl-1-pyrrolidinyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
8017-4587 Screening compound: N~1~-(3,5-dimethylphenyl)-2-({4-methyl-5-[(2-oxo-4-phenyl-1-pyrrolidinyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4587
N~1~-(3,5-dimethylphenyl)-2-({4-methyl-5-[(2-oxo-4-phenyl-1-pyrrolidinyl)methyl]-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

8017-4587

Molecular Formula

C24H27N5O2S (C24 H27 N5 O2 S)

Compound Name

N~1~-(3,5-dimethylphenyl)-2-({4-methyl-5-[(2-oxo-4-phenyl-1-pyrrolidinyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-(35-dimethylphenyl)-2-({4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

Cc1cc(NC(CSc2nnc(CN(CC(C3)c4ccccc4)C3=O)n2C)=O)cc(C)c1

InChI

InChI=1S/C24H27N5O2S/c1-16-9-17(2)11-20(10-16)25-22(30)15-32-24-27-26-21(28(24)3)14-29-13-19(12-23(29)31)18-7-5-4-6-8-18/h4-11,19H,12-15H2,1-3H3,(H,25,30)/t19-/m1/s1

InChI Key

JGSOEXPEKWNXQT-LJQANCHMSA-N

MDL Number (MFCD)

MFCD06017014

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.967

Distribution Coefficient, logD

2.967

Water Solubility, LogSw

-3.21

Polar Surface Area

66.372

Acid Dissociation Constant (pKa)

13.11

Base Dissociation Constant (pKb)

0.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

8017-4587 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 8017-4587 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-4587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4587
  • 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 8017-4587 available by request