C036-0469 Screening compound: 2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(4-methylphenyl)acetamide

C036-0469 Screening compound: 2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(4-methylphenyl)acetamide
C036-0469 Screening compound: 2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(4-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C036-0469
2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(4-methylphenyl)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

C036-0469

Molecular Formula

C18H22BrN3O3S2 (C18 H22 BrN3 O3 S2)

Compound Name

2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(4-methylphenyl)acetamide

IUPAC name

2-{4-[(5-bromothiophen-2-yl)sulfonyl]-14-diazepan-1-yl}-N-(4-methylphenyl)acetamide

SMILES

Cc(cc1)ccc1NC(CN(CCC1)CCN1S(c(s1)ccc1Br)(=O)=O)=O

InChI

InChI=1S/C18H22BrN3O3S2/c1-14-3-5-15(6-4-14)20-17(23)13-21-9-2-10-22(12-11-21)27(24,25)18-8-7-16(19)26-18/h3-8H,2,9-13H2,1H3,(H,20,23)

InChI Key

VJQDPMTZRLUYHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713772

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.935

Distribution Coefficient, logD

3.935

Water Solubility, LogSw

-3.76

Polar Surface Area

59.989

Acid Dissociation Constant (pKa)

12.46

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

C036-0469 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with C036-0469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C036-0469?
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What is the minimum amount of C036-0469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C036-0469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C036-0469
  • 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 C036-0469 available by request