N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide

C26H22N4O3S — CID 23832958

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 23832958) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
• PubChem CID: 23832958
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
• SMILES: O=C(CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H22N4O3S/c31-23(27-20-11-12-21-22(17-20)33-15-14-32-21)13-16-34-26-28-24(18-7-3-1-4-8-18)25(29-30-26)19-9-5-2-6-10-19/h1-12,17H,13-16H2,(H,27,31)
• InChIKey: PPEBLZKEDSXRIT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 23832958) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide is O=C(CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?

The InChIKey is PPEBLZKEDSXRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c31-23(27-20-11-12-21-22(17-20)33-15-14-32-21)13-16-34-26-28-24(18-7-3-1-4-8-18)25(29-30-26)19-9-5-2-6-10-19/h1-12,17H,13-16H2,(H,27,31).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 470.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 23832958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).