2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide

C21H27N5O4 — CID 154570710

About 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide

2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide (PubChem CID 154570710) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide
• PubChem CID: 154570710
• Molecular Formula: C21H27N5O4
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.21
• IUPAC Name: 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide
• SMILES: COCc1cc(CNC(=O)CC2CCCN(c3nc4cc(OC)ccc4o3)C2)[nH]n1
• InChI: InChI=1S/C21H27N5O4/c1-28-13-16-9-15(24-25-16)11-22-20(27)8-14-4-3-7-26(12-14)21-23-18-10-17(29-2)5-6-19(18)30-21/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: OTGLHDDHYKQWFD-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 105.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide?

The IUPAC name of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide (CID 154570710) is 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide.

What is the SMILES notation for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide?

The canonical SMILES for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide is COCc1cc(CNC(=O)CC2CCCN(c3nc4cc(OC)ccc4o3)C2)[nH]n1.

What is the InChIKey of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide?

The InChIKey is OTGLHDDHYKQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-28-13-16-9-15(24-25-16)11-22-20(27)8-14-4-3-7-26(12-14)21-23-18-10-17(29-2)5-6-19(18)30-21/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,22,27)(H,24,25).

What are the key properties of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide?

2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide has a molecular weight of 413.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide is sourced from PubChem (CID 154570710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).