S868-0536 Screening compound: N,N-diethyl-2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

S868-0536 Screening compound: N,N-diethyl-2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
S868-0536 Screening compound: N,N-diethyl-2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0536
N,N-diethyl-2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-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

S868-0536

Molecular Formula

C16H27N3O (C16 H27 N3 O)

Compound Name

N,N-diethyl-2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

IUPAC name

NN-diethyl-2-(propan-2-yl)-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carboxamide

SMILES

CCN(CC)C(c1ccc(C2)n1CCCN2C(C)C)=O

InChI

InChI=1S/C16H27N3O/c1-5-17(6-2)16(20)15-9-8-14-12-18(13(3)4)10-7-11-19(14)15/h8-9,13H,5-7,10-12H2,1-4H3

InChI Key

HQZFYIKDDSVXED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32227982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

277.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.028

Distribution Coefficient, logD

1.366

Water Solubility, LogSw

-2.24

Polar Surface Area

21.046

Acid Dissociation Constant (pKa)

27.10

Base Dissociation Constant (pKb)

7.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

68.75

S868-0536 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S868-0536 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0536?
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What is the minimum amount of S868-0536 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0536
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0536
  • 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 S868-0536 available by request