S555-2016 Screening compound: N-(butan-2-yl)-7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

S555-2016 Screening compound: N-(butan-2-yl)-7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
S555-2016 Screening compound: N-(butan-2-yl)-7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-2016
N-(butan-2-yl)-7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-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

S555-2016

Molecular Formula

C16H25N3O2 (C16 H25 N3 O2)

Compound Name

N-(butan-2-yl)-7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

IUPAC name

N-(butan-2-yl)-7-(dimethylamino)-2345-tetrahydro-14-benzoxazepine-4-carboxamide

SMILES

CCC(C)NC(N1Cc(cc(cc2)N(C)C)c2OCC1)=O

InChI

InChI=1S/C16H25N3O2/c1-5-12(2)17-16(20)19-8-9-21-15-7-6-14(18(3)4)10-13(15)11-19/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,17,20)/t12-/m0/s1

InChI Key

XTAJHUHYFCHDGC-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD32224889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.39

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.908

Distribution Coefficient, logD

2.902

Water Solubility, LogSw

-3.35

Polar Surface Area

37.492

Acid Dissociation Constant (pKa)

17.48

Base Dissociation Constant (pKb)

11.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.25

S555-2016 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with S555-2016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-2016?
Check Price and Availability of S555-2016, 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 S555-2016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-2016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-2016
  • 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 S555-2016 available by request