2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

C20H17FN4O2 — CID 24817639

IUPAC2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIInChI=1S/C20H17FN4O2/c1-25-12-13(11-23-25)10-22-20(26)15-6-7-17-18(8-15)27-19(24-17)9-14-4-2-3-5-16(14)21/h2-8,11-12H,9-10H2,1H3,(H,22,26)
InChIKeyUTZILQMXGWOIJV-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.22
Rot. Bonds5

About 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24817639) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24817639
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIInChI=1S/C20H17FN4O2/c1-25-12-13(11-23-25)10-22-20(26)15-6-7-17-18(8-15)27-19(24-17)9-14-4-2-3-5-16(14)21/h2-8,11-12H,9-10H2,1H3,(H,22,26)
InChIKeyUTZILQMXGWOIJV-UHFFFAOYSA-N
XLogP3.22
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24817639) is 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide is Cn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is UTZILQMXGWOIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-25-12-13(11-23-25)10-22-20(26)15-6-7-17-18(8-15)27-19(24-17)9-14-4-2-3-5-16(14)21/h2-8,11-12H,9-10H2,1H3,(H,22,26).
What are the key properties of 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 364.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24817639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).