Y042-9125 Screening compound: trans-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxamide

Y042-9125 Screening compound: trans-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxamide
Y042-9125 Screening compound: trans-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-9125
trans-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxamide

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

Y042-9125

Molecular Formula

C19H22N4O4S (C19 H22 N4 O4 S)

Compound Name

trans-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxamide

IUPAC name

(1r4r)-N-(11-dioxo-23-dihydro-1lambda6-thiophen-3-yl)-4-[(4-oxo-34-dihydro-123-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide

SMILES

O=C([C@H]1CC[C@H](CN2N=Nc(cccc3)c3C2=O)CC1)NC(C1)C=CS1(=O)=O

InChI

InChI=1S/C19H22N4O4S/c24-18(20-15-9-10-28(26,27)12-15)14-7-5-13(6-8-14)11-23-19(25)16-3-1-2-4-17(16)21-22-23/h1-4,9-10,13-15H,5-8,11-12H2,(H,20,24)/t13?,14?,15-/m0/s1

InChI Key

IKHGREJENLVRRA-NRXISQOPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.570

Distribution Coefficient, logD

1.570

Water Solubility, LogSw

-2.56

Polar Surface Area

93.701

Acid Dissociation Constant (pKa)

13.21

Base Dissociation Constant (pKb)

-1.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.00

References: we are preparing a list of scientific research reports with Y042-9125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-9125?
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What is the minimum amount of Y042-9125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-9125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-9125
  • 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 Y042-9125 available by request