S740-0676 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]benzamide

S740-0676 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]benzamide
S740-0676 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0676
N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]benzamide

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

S740-0676

Molecular Formula

C18H25N3O4S (C18 H25 N3 O4 S)

Compound Name

N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]benzamide

IUPAC name

N-[(8S9aS)-2-(2-methylpropyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]benzamide

SMILES

CC(C)CN(C([C@H](C[C@@H](C1)NC(c2ccccc2)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C18H25N3O4S/c1-13(2)11-21-18(23)16-10-15(12-20(16)8-9-26(21,24)25)19-17(22)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,22)/t15-,16-/m1/s1

InChI Key

WXXLPDHIXFXKQR-HZPDHXFCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.625

Distribution Coefficient, logD

0.625

Water Solubility, LogSw

-2.26

Polar Surface Area

73.235

Acid Dissociation Constant (pKa)

13.73

Base Dissociation Constant (pKb)

3.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S740-0676 in Drug Discovery

Included in Screening Libraries

Natural-Product-Based Library (3730 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with S740-0676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0676?
Check Price and Availability of S740-0676, 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 S740-0676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0676
  • 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 S740-0676 available by request