4038-0180 Screening compound: ethyl 4-[(4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}piperazine-1-carbothioyl)amino]benzoate

4038-0180 Screening compound: ethyl 4-[(4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}piperazine-1-carbothioyl)amino]benzoate
4038-0180 Screening compound: ethyl 4-[(4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}piperazine-1-carbothioyl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4038-0180
ethyl 4-[(4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}piperazine-1-carbothioyl)amino]benzoate

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

4038-0180

Molecular Formula

C24H34N4O3S (C24 H34 N4 O3 S)

Compound Name

ethyl 4-[(4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}piperazine-1-carbothioyl)amino]benzoate

IUPAC name

ethyl 4-[(4-{2-[(55-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}piperazine-1-carbothioyl)amino]benzoate

SMILES

CCOC(c(cc1)ccc1NC(N1CCN(CCNC(CC(C)(C)C2)=CC2=O)CC1)=S)=O

InChI

InChI=1S/C24H34N4O3S/c1-4-31-22(30)18-5-7-19(8-6-18)26-23(32)28-13-11-27(12-14-28)10-9-25-20-15-21(29)17-24(2,3)16-20/h5-8,15,25H,4,9-14,16-17H2,1-3H3,(H,26,32)

InChI Key

HDSHKTNJVRMPHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02375568

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.423

Distribution Coefficient, logD

3.107

Water Solubility, LogSw

-3.52

Polar Surface Area

59.872

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

7.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.20

4038-0180 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4038-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4038-0180?
Check Price and Availability of 4038-0180, 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 4038-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4038-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4038-0180
  • 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 4038-0180 available by request