3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide

C21H27N5O4 — CID 53130531

About 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide

3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53130531) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 53130531
• Molecular Formula: C21H27N5O4
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.21
• IUPAC Name: 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1ccc2oc(=O)n(Cc3noc(C(=O)NCCCN4CCC(C)CC4)n3)c2c1
• InChI: InChI=1S/C21H27N5O4/c1-14-6-10-25(11-7-14)9-3-8-22-19(27)20-23-18(24-30-20)13-26-16-12-15(2)4-5-17(16)29-21(26)28/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,22,27)
• InChIKey: XHQURTCKRMMXTL-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (CID 53130531) is 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc2oc(=O)n(Cc3noc(C(=O)NCCCN4CCC(C)CC4)n3)c2c1.

What is the InChIKey of 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is XHQURTCKRMMXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-14-6-10-25(11-7-14)9-3-8-22-19(27)20-23-18(24-30-20)13-26-16-12-15(2)4-5-17(16)29-21(26)28/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,22,27).

What are the key properties of 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53130531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).