N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H22N4O3S — CID 8848507

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8848507) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 8848507
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1n[nH]c(-c2ccccc2)n1
• InChI: InChI=1S/C21H22N4O3S/c1-2-25(12-16-13-27-17-10-6-7-11-18(17)28-16)19(26)14-29-21-22-20(23-24-21)15-8-4-3-5-9-15/h3-11,16H,2,12-14H2,1H3,(H,22,23,24)/t16-/m0/s1
• InChIKey: QXZHNSNYZDQESM-INIZCTEOSA-N
• XLogP: 3.25
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8848507) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1n[nH]c(-c2ccccc2)n1.

What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is QXZHNSNYZDQESM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-25(12-16-13-27-17-10-6-7-11-18(17)28-16)19(26)14-29-21-22-20(23-24-21)15-8-4-3-5-9-15/h3-11,16H,2,12-14H2,1H3,(H,22,23,24)/t16-/m0/s1.

What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8848507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).