K416-0034 Screening compound: N-tert-butyl-1-(2-fluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

K416-0034 Screening compound: N-tert-butyl-1-(2-fluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
K416-0034 Screening compound: N-tert-butyl-1-(2-fluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K416-0034
N-tert-butyl-1-(2-fluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

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

K416-0034

Molecular Formula

C18H22FN3S (C18 H22 FN3 S)

Compound Name

N-tert-butyl-1-(2-fluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

IUPAC name

N-tert-butyl-1-(2-fluorophenyl)-1H2H3H4H-pyrrolo[12-a]pyrazine-2-carbothioamide

SMILES

CC(C)(C)NC(N(CCn1c2ccc1)C2c(cccc1)c1F)=S

InChI

InChI=1S/C18H22FN3S/c1-18(2,3)20-17(23)22-12-11-21-10-6-9-15(21)16(22)13-7-4-5-8-14(13)19/h4-10,16H,11-12H2,1-3H3,(H,20,23)/t16-/m1/s1

InChI Key

WNGSNNMCCDXJTK-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD04451233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.46

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.581

Distribution Coefficient, logD

4.581

Water Solubility, LogSw

-4.26

Polar Surface Area

13.028

Acid Dissociation Constant (pKa)

18.18

Base Dissociation Constant (pKb)

0.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

K416-0034 in Drug Discovery

Included in Screening Libraries

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

Hsp90-Targeted Library (11355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with K416-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K416-0034?
Check Price and Availability of K416-0034, 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 K416-0034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K416-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K416-0034
  • 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 K416-0034 available by request