4514-2056 Screening compound: (2Z)-2-[(2H-1,3-benzodioxol-5-yl)imino]-3-ethyl-N-[4-(hexyloxy)phenyl]-4-oxo-1,3-thiazinane-6-carboxamide

4514-2056 Screening compound: (2Z)-2-[(2H-1,3-benzodioxol-5-yl)imino]-3-ethyl-N-[4-(hexyloxy)phenyl]-4-oxo-1,3-thiazinane-6-carboxamide
4514-2056 Screening compound: (2Z)-2-[(2H-1,3-benzodioxol-5-yl)imino]-3-ethyl-N-[4-(hexyloxy)phenyl]-4-oxo-1,3-thiazinane-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-2056
(2Z)-2-[(2H-1,3-benzodioxol-5-yl)imino]-3-ethyl-N-[4-(hexyloxy)phenyl]-4-oxo-1,3-thiazinane-6-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

4514-2056

Molecular Formula

C26H31N3O5S (C26 H31 N3 O5 S)

Compound Name

(2Z)-2-[(2H-1,3-benzodioxol-5-yl)imino]-3-ethyl-N-[4-(hexyloxy)phenyl]-4-oxo-1,3-thiazinane-6-carboxamide

IUPAC name

(2Z)-2-[(2H-13-benzodioxol-5-yl)imino]-3-ethyl-N-[4-(hexyloxy)phenyl]-4-oxo-13-thiazinane-6-carboxamide

SMILES

CCCCCCOc(cc1)ccc1NC(C(CC(N1CC)=O)S/C1=N\c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C26H31N3O5S/c1-3-5-6-7-14-32-20-11-8-18(9-12-20)27-25(31)23-16-24(30)29(4-2)26(35-23)28-19-10-13-21-22(15-19)34-17-33-21/h8-13,15,23H,3-7,14,16-17H2,1-2H3,(H,27,31)/t23-/m0/s1

InChI Key

QUWLXSBJMJFZJB-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03057765

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.030

Distribution Coefficient, logD

6.030

Water Solubility, LogSw

-5.22

Polar Surface Area

72.668

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

4.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.30

References: we are preparing a list of scientific research reports with 4514-2056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-2056?
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What is the minimum amount of 4514-2056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-2056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-2056
  • 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 4514-2056 available by request