E002-1682 Screening compound: ethyl 3-({[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}amino)-3-phenylpropanoate

E002-1682 Screening compound: ethyl 3-({[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}amino)-3-phenylpropanoate
E002-1682 Screening compound: ethyl 3-({[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}amino)-3-phenylpropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E002-1682
ethyl 3-({[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}amino)-3-phenylpropanoate

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

E002-1682

Molecular Formula

C20H27N5O3S (C20 H27 N5 O3 S)

Compound Name

ethyl 3-({[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}amino)-3-phenylpropanoate

IUPAC name

ethyl 3-({[5-(3-methylpiperidin-1-yl)-134-thiadiazol-2-yl]carbamoyl}amino)-3-phenylpropanoate

SMILES

CCOC(CC(c1ccccc1)NC(Nc1nnc(N2CC(C)CCC2)s1)=O)=O

InChI

InChI=1S/C20H27N5O3S/c1-3-28-17(26)12-16(15-9-5-4-6-10-15)21-18(27)22-19-23-24-20(29-19)25-11-7-8-14(2)13-25/h4-6,9-10,14,16H,3,7-8,11-13H2,1-2H3,(H2,21,22,23,27)

InChI Key

NFFFWDQVMWKRPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14835439

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.764

Distribution Coefficient, logD

3.764

Water Solubility, LogSw

-3.74

Polar Surface Area

80.398

Acid Dissociation Constant (pKa)

12.24

Base Dissociation Constant (pKb)

8.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

E002-1682 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 E002-1682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E002-1682?
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What is the minimum amount of E002-1682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E002-1682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E002-1682
  • 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 E002-1682 available by request