2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

C21H21N5O3 — CID 72888275

About 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 72888275) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• PubChem CID: 72888275
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• SMILES: COc1ccc(Cc2nc3ccc(C(=O)NCCc4nncn4C)cc3o2)cc1
• InChI: InChI=1S/C21H21N5O3/c1-26-13-23-25-19(26)9-10-22-21(27)15-5-8-17-18(12-15)29-20(24-17)11-14-3-6-16(28-2)7-4-14/h3-8,12-13H,9-11H2,1-2H3,(H,22,27)
• InChIKey: ANXUBEPAXHFGAO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide (CID 72888275) is 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCCc4nncn4C)cc3o2)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide?

The InChIKey is ANXUBEPAXHFGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-26-13-23-25-19(26)9-10-22-21(27)15-5-8-17-18(12-15)29-20(24-17)11-14-3-6-16(28-2)7-4-14/h3-8,12-13H,9-11H2,1-2H3,(H,22,27).

What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide?

2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 72888275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).