5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine

C16H16N4O3 — CID 86790729

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 86790729) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 86790729
• Molecular Formula: C16H16N4O3
• Molecular Weight: 312.33 g/mol
• Exact Mass: 312.12
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine
• SMILES: Cn1cccc1CNc1nnc(-c2ccc3c(c2)OCCO3)o1
• InChI: InChI=1S/C16H16N4O3/c1-20-6-2-3-12(20)10-17-16-19-18-15(23-16)11-4-5-13-14(9-11)22-8-7-21-13/h2-6,9H,7-8,10H2,1H3,(H,17,19)
• InChIKey: YAAXBGXEAVQOFE-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 74.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.33
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine (CID 86790729) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine is Cn1cccc1CNc1nnc(-c2ccc3c(c2)OCCO3)o1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine?

The InChIKey is YAAXBGXEAVQOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-20-6-2-3-12(20)10-17-16-19-18-15(23-16)11-4-5-13-14(9-11)22-8-7-21-13/h2-6,9H,7-8,10H2,1H3,(H,17,19).

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 312.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 86790729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).