8017-9010 Screening compound: ethyl 4-({[4-(3-methoxyanilino)piperidino]carbothioyl}amino)benzoate

8017-9010 Screening compound: ethyl 4-({[4-(3-methoxyanilino)piperidino]carbothioyl}amino)benzoate
8017-9010 Screening compound: ethyl 4-({[4-(3-methoxyanilino)piperidino]carbothioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-9010
ethyl 4-({[4-(3-methoxyanilino)piperidino]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

8017-9010

Molecular Formula

C22H27N3O3S (C22 H27 N3 O3 S)

Compound Name

ethyl 4-({[4-(3-methoxyanilino)piperidino]carbothioyl}amino)benzoate

IUPAC name

ethyl 4-({4-[(3-methoxyphenyl)amino]piperidine-1-carbothioyl}amino)benzoate

SMILES

CCOC(c(cc1)ccc1NC(N(CC1)CCC1Nc1cc(OC)ccc1)=S)=O

InChI

InChI=1S/C22H27N3O3S/c1-3-28-21(26)16-7-9-17(10-8-16)24-22(29)25-13-11-18(12-14-25)23-19-5-4-6-20(15-19)27-2/h4-10,15,18,23H,3,11-14H2,1-2H3,(H,24,29)

InChI Key

ARHLJQFWANJUHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06619048

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.827

Distribution Coefficient, logD

4.823

Water Solubility, LogSw

-4.58

Polar Surface Area

49.202

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

8.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.36

8017-9010 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 8017-9010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-9010?
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What is the minimum amount of 8017-9010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9010
  • 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 8017-9010 available by request