G397-0542 Screening compound: 1-{5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}pyrrolidin-2-one

G397-0542 Screening compound: 1-{5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}pyrrolidin-2-one
G397-0542 Screening compound: 1-{5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}pyrrolidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G397-0542
1-{5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}pyrrolidin-2-one

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

G397-0542

Molecular Formula

C23H30N6O2S (C23 H30 N6 O2 S)

Compound Name

1-{5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}pyrrolidin-2-one

IUPAC name

1-{5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-134-thiadiazol-2-yl}pyrrolidin-2-one

SMILES

O=C(C(CCC1)CN1c1nnc(N(CCC2)C2=O)s1)N1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C23H30N6O2S/c30-20-9-5-11-29(20)23-25-24-22(32-23)28-10-4-8-19(17-28)21(31)27-14-12-26(13-15-27)16-18-6-2-1-3-7-18/h1-3,6-7,19H,4-5,8-17H2/t19-/m0/s1

InChI Key

RPDSJKJVLCGGNY-IBGZPJMESA-N

MDL Number (MFCD)

MFCD15008867

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.189

Distribution Coefficient, logD

2.137

Water Solubility, LogSw

-2.35

Polar Surface Area

63.763

Acid Dissociation Constant (pKa)

15.59

Base Dissociation Constant (pKb)

6.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.50

G397-0542 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 G397-0542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G397-0542?
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What is the minimum amount of G397-0542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G397-0542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G397-0542
  • 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 G397-0542 available by request