N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

C20H18N2O4 — CID 50971172

IUPACN-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCc2cc(-c3ccco3)on2)cc1
InChIInChI=1S/C20H18N2O4/c1-20(2,24)10-9-14-5-7-15(8-6-14)19(23)21-13-16-12-18(26-22-16)17-4-3-11-25-17/h3-8,11-12,24H,13H2,1-2H3,(H,21,23)
InChIKeyCXQKWKHHRATLSM-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.99
Rot. Bonds4

About N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (PubChem CID 50971172) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
PubChem CID50971172
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCc2cc(-c3ccco3)on2)cc1
InChIInChI=1S/C20H18N2O4/c1-20(2,24)10-9-14-5-7-15(8-6-14)19(23)21-13-16-12-18(26-22-16)17-4-3-11-25-17/h3-8,11-12,24H,13H2,1-2H3,(H,21,23)
InChIKeyCXQKWKHHRATLSM-UHFFFAOYSA-N
XLogP2.99
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The IUPAC name of N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (CID 50971172) is N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The canonical SMILES for N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is CC(C)(O)C#Cc1ccc(C(=O)NCc2cc(-c3ccco3)on2)cc1.
What is the InChIKey of N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The InChIKey is CXQKWKHHRATLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-20(2,24)10-9-14-5-7-15(8-6-14)19(23)21-13-16-12-18(26-22-16)17-4-3-11-25-17/h3-8,11-12,24H,13H2,1-2H3,(H,21,23).
What are the key properties of N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide has a molecular weight of 350.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 50971172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).