E002-2242 Screening compound: 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(pyridin-3-yl)methyl]-1H-pyrrole-2-carboxamide

E002-2242 Screening compound: 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(pyridin-3-yl)methyl]-1H-pyrrole-2-carboxamide
E002-2242 Screening compound: 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(pyridin-3-yl)methyl]-1H-pyrrole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E002-2242
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(pyridin-3-yl)methyl]-1H-pyrrole-2-carboxamide

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

E002-2242

Molecular Formula

C19H22N6OS (C19 H22 N6 OS)

Compound Name

1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(pyridin-3-yl)methyl]-1H-pyrrole-2-carboxamide

IUPAC name

1-[5-(azepan-1-yl)-134-thiadiazol-2-yl]-N-[(pyridin-3-yl)methyl]-1H-pyrrole-2-carboxamide

SMILES

O=C(c1cccn1-c1nnc(N2CCCCCC2)s1)NCc1cnccc1

InChI

InChI=1S/C19H22N6OS/c26-17(21-14-15-7-5-9-20-13-15)16-8-6-12-25(16)19-23-22-18(27-19)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14H2,(H,21,26)

InChI Key

KHSVFWQXEIITLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14835672

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.199

Distribution Coefficient, logD

3.199

Water Solubility, LogSw

-3.10

Polar Surface Area

63.136

Acid Dissociation Constant (pKa)

13.96

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

E002-2242 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E002-2242 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E002-2242?
Check Price and Availability of E002-2242, 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 E002-2242 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E002-2242
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E002-2242
  • 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 E002-2242 available by request