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

C21H19FN4O2 — CID 24794129

IUPAC2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCn1cc(CCNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIInChI=1S/C21H19FN4O2/c1-26-13-14(12-24-26)8-9-23-21(27)16-6-7-18-19(10-16)28-20(25-18)11-15-4-2-3-5-17(15)22/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,27)
InChIKeyOZKXFAWDGCZQAD-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.26
Rot. Bonds6

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

2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24794129) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24794129
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCn1cc(CCNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIInChI=1S/C21H19FN4O2/c1-26-13-14(12-24-26)8-9-23-21(27)16-6-7-18-19(10-16)28-20(25-18)11-15-4-2-3-5-17(15)22/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,27)
InChIKeyOZKXFAWDGCZQAD-UHFFFAOYSA-N
XLogP3.26
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.26
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-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide (CID 24794129) is 2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide is Cn1cc(CCNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is OZKXFAWDGCZQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-26-13-14(12-24-26)8-9-23-21(27)16-6-7-18-19(10-16)28-20(25-18)11-15-4-2-3-5-17(15)22/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,27).
What are the key properties of 2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
2-[(2-fluorophenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.26, 6 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-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24794129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).