N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide

C20H21BrN4O4S — CID 24566612

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide (PubChem CID 24566612) has the molecular formula C20H21BrN4O4S and a molecular weight of 493.38 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
• PubChem CID: 24566612
• Molecular Formula: C20H21BrN4O4S
• Molecular Weight: 493.38 g/mol
• Exact Mass: 492.05
• IUPAC Name: N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
• SMILES: CCCN(CC(=O)Nc1cc2c(cc1Br)OCCO2)Cc1nnc(-c2cccs2)o1
• InChI: InChI=1S/C20H21BrN4O4S/c1-2-5-25(12-19-23-24-20(29-19)17-4-3-8-30-17)11-18(26)22-14-10-16-15(9-13(14)21)27-6-7-28-16/h3-4,8-10H,2,5-7,11-12H2,1H3,(H,22,26)
• InChIKey: OYJBBMGTOIHJPN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.38
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide?

The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide (CID 24566612) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide is CCCN(CC(=O)Nc1cc2c(cc1Br)OCCO2)Cc1nnc(-c2cccs2)o1.

What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide?

The InChIKey is OYJBBMGTOIHJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4S/c1-2-5-25(12-19-23-24-20(29-19)17-4-3-8-30-17)11-18(26)22-14-10-16-15(9-13(14)21)27-6-7-28-16/h3-4,8-10H,2,5-7,11-12H2,1H3,(H,22,26).

What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide?

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide has a molecular weight of 493.38 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 24566612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).