C368-0453 Screening compound: 5-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(2-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide

C368-0453 Screening compound: 5-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(2-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
C368-0453 Screening compound: 5-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(2-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C368-0453
5-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(2-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-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

C368-0453

Molecular Formula

C21H22N6O4 (C21 H22 N6 O4)

Compound Name

5-amino-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(2-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide

IUPAC name

5-amino-N-[(2H-13-benzodioxol-5-yl)methyl]-1-{[(2-ethylphenyl)carbamoyl]methyl}-1H-123-triazole-4-carboxamide

SMILES

CCc(cccc1)c1NC(Cn1nnc(C(NCc(cc2)cc3c2OCO3)=O)c1N)=O

InChI

InChI=1S/C21H22N6O4/c1-2-14-5-3-4-6-15(14)24-18(28)11-27-20(22)19(25-26-27)21(29)23-10-13-7-8-16-17(9-13)31-12-30-16/h3-9H,2,10-12,22H2,1H3,(H,23,29)(H,24,28)

InChI Key

OVKAQEAJKQZVTH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14753693

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.693

Distribution Coefficient, logD

1.693

Water Solubility, LogSw

-2.49

Polar Surface Area

110.177

Acid Dissociation Constant (pKa)

13.10

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with C368-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C368-0453?
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What is the minimum amount of C368-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C368-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C368-0453
  • 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 C368-0453 available by request