C857-0123 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C857-0123 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
C857-0123 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C857-0123
N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-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

C857-0123

Molecular Formula

C20H27N5OS (C20 H27 N5 OS)

Compound Name

N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

IUPAC name

N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[5-(1H-pyrrol-1-yl)-134-thiadiazol-2-yl]piperidine-4-carboxamide

SMILES

O=C(C(CC1)CCN1c1nnc(-n2cccc2)s1)NCCC1=CCCCC1

InChI

InChI=1S/C20H27N5OS/c26-18(21-11-8-16-6-2-1-3-7-16)17-9-14-25(15-10-17)20-23-22-19(27-20)24-12-4-5-13-24/h4-6,12-13,17H,1-3,7-11,14-15H2,(H,21,26)

InChI Key

OJHOIUGVYPOQFK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800943

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.457

Distribution Coefficient, logD

3.457

Water Solubility, LogSw

-3.48

Polar Surface Area

55.258

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

1.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

C857-0123 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C857-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C857-0123?
Check Price and Availability of C857-0123, 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 C857-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C857-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C857-0123
  • 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 C857-0123 available by request