C857-1947 Screening compound: 1-[5-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

C857-1947 Screening compound: 1-[5-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
C857-1947 Screening compound: 1-[5-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C857-1947
1-[5-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2-fluorophenyl)methyl]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

C857-1947

Molecular Formula

C21H24FN5OS (C21 H24 FN5 OS)

Compound Name

1-[5-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

IUPAC name

1-[5-(25-dimethyl-1H-pyrrol-1-yl)-134-thiadiazol-2-yl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

SMILES

Cc1ccc(C)n1-c1nnc(N(CC2)CCC2C(NCc(cccc2)c2F)=O)s1

InChI

InChI=1S/C21H24FN5OS/c1-14-7-8-15(2)27(14)21-25-24-20(29-21)26-11-9-16(10-12-26)19(28)23-13-17-5-3-4-6-18(17)22/h3-8,16H,9-13H2,1-2H3,(H,23,28)

InChI Key

UYIPREPNABTCQF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14801142

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.423

Distribution Coefficient, logD

3.423

Water Solubility, LogSw

-3.43

Polar Surface Area

54.127

Acid Dissociation Constant (pKa)

12.56

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

C857-1947 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 C857-1947 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C857-1947?
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What is the minimum amount of C857-1947 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C857-1947
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C857-1947
  • 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 C857-1947 available by request