2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

C21H21N3O4 — CID 43973406

About 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 43973406) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
• PubChem CID: 43973406
• Molecular Formula: C21H21N3O4
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.15
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
• SMILES: CC(C)c1ccc(Cc2nnc(NC(=O)Cc3ccc4c(c3)OCO4)o2)cc1
• InChI: InChI=1S/C21H21N3O4/c1-13(2)16-6-3-14(4-7-16)11-20-23-24-21(28-20)22-19(25)10-15-5-8-17-18(9-15)27-12-26-17/h3-9,13H,10-12H2,1-2H3,(H,22,24,25)
• InChIKey: MBFQWTMXSJHMKR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 43973406) is 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is CC(C)c1ccc(Cc2nnc(NC(=O)Cc3ccc4c(c3)OCO4)o2)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

The InChIKey is MBFQWTMXSJHMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)16-6-3-14(4-7-16)11-20-23-24-21(28-20)22-19(25)10-15-5-8-17-18(9-15)27-12-26-17/h3-9,13H,10-12H2,1-2H3,(H,22,24,25).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?

2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 379.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 43973406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).