2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide

C21H20N4O3 — CID 24790208

IUPAC2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCn4cccn4)cc3o2)cc1
InChIInChI=1S/C21H20N4O3/c1-27-17-6-3-15(4-7-17)13-20-24-18-8-5-16(14-19(18)28-20)21(26)22-10-12-25-11-2-9-23-25/h2-9,11,14H,10,12-13H2,1H3,(H,22,26)
InChIKeyLDXURJZTBIWNHJ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.05
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide

2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 24790208) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide
PubChem CID24790208
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCn4cccn4)cc3o2)cc1
InChIInChI=1S/C21H20N4O3/c1-27-17-6-3-15(4-7-17)13-20-24-18-8-5-16(14-19(18)28-20)21(26)22-10-12-25-11-2-9-23-25/h2-9,11,14H,10,12-13H2,1H3,(H,22,26)
InChIKeyLDXURJZTBIWNHJ-UHFFFAOYSA-N
XLogP3.05
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide (CID 24790208) is 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCCn4cccn4)cc3o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is LDXURJZTBIWNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-27-17-6-3-15(4-7-17)13-20-24-18-8-5-16(14-19(18)28-20)21(26)22-10-12-25-11-2-9-23-25/h2-9,11,14H,10,12-13H2,1H3,(H,22,26).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24790208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).