2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

C21H19FN4O2 — CID 24790524

IUPAC2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCN(Cc1nccn1C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C21H19FN4O2/c1-25-10-9-23-19(25)13-26(2)21(27)15-7-8-17-18(11-15)28-20(24-17)12-14-5-3-4-6-16(14)22/h3-11H,12-13H2,1-2H3
InChIKeyJEKCGXCSVDMSIW-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.56
Rot. Bonds5

About 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24790524) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24790524
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCN(Cc1nccn1C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C21H19FN4O2/c1-25-10-9-23-19(25)13-26(2)21(27)15-7-8-17-18(11-15)28-20(24-17)12-14-5-3-4-6-16(14)22/h3-11H,12-13H2,1-2H3
InChIKeyJEKCGXCSVDMSIW-UHFFFAOYSA-N
XLogP3.56
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24790524) is 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide is CN(Cc1nccn1C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is JEKCGXCSVDMSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-25-10-9-23-19(25)13-26(2)21(27)15-7-8-17-18(11-15)28-20(24-17)12-14-5-3-4-6-16(14)22/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24790524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).