C046-0202 Screening compound: N~1~-[4-(4-benzylpiperidino)-4-oxobutyl]-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

C046-0202 Screening compound: N~1~-[4-(4-benzylpiperidino)-4-oxobutyl]-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide
C046-0202 Screening compound: N~1~-[4-(4-benzylpiperidino)-4-oxobutyl]-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C046-0202
N~1~-[4-(4-benzylpiperidino)-4-oxobutyl]-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

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

C046-0202

Molecular Formula

C28H34N4O3S (C28 H34 N4 O3 S)

Compound Name

N~1~-[4-(4-benzylpiperidino)-4-oxobutyl]-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

IUPAC name

N-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamide

SMILES

O=C(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)NCCCC(N1CCC(Cc2ccccc2)CC1)=O

InChI

InChI=1S/C28H34N4O3S/c33-24(18-32-19-30-27-26(28(32)35)22-9-4-5-10-23(22)36-27)29-14-6-11-25(34)31-15-12-21(13-16-31)17-20-7-2-1-3-8-20/h1-3,7-8,19,21H,4-6,9-18H2,(H,29,33)

InChI Key

OXLDVJVPSGJCRO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713851

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.67

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.348

Distribution Coefficient, logD

3.348

Water Solubility, LogSw

-3.69

Polar Surface Area

66.596

Acid Dissociation Constant (pKa)

15.89

Base Dissociation Constant (pKb)

1.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

C046-0202 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C046-0202 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C046-0202?
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What is the minimum amount of C046-0202 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0202
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0202
  • 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 C046-0202 available by request