3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H17FN4O2 — CID 45207968

IUPAC3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1cnccn1)C1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C17H17FN4O2/c18-13-3-1-12(2-4-13)9-15-10-16(24-22-15)17(23)21-6-5-14-11-19-7-8-20-14/h1-4,7-8,11,16H,5-6,9-10H2,(H,21,23)
InChIKeyBEHUKEBXOGBMLX-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.66
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45207968) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45207968
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1cnccn1)C1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C17H17FN4O2/c18-13-3-1-12(2-4-13)9-15-10-16(24-22-15)17(23)21-6-5-14-11-19-7-8-20-14/h1-4,7-8,11,16H,5-6,9-10H2,(H,21,23)
InChIKeyBEHUKEBXOGBMLX-UHFFFAOYSA-N
XLogP1.66
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45207968) is 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCc1cnccn1)C1CC(Cc2ccc(F)cc2)=NO1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is BEHUKEBXOGBMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-13-3-1-12(2-4-13)9-15-10-16(24-22-15)17(23)21-6-5-14-11-19-7-8-20-14/h1-4,7-8,11,16H,5-6,9-10H2,(H,21,23).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(2-pyrazin-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45207968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).