3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide

C21H21N5O3 — CID 71909359

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C21H21N5O3/c1-15(16-6-8-17(9-7-16)26-13-11-22-24-26)23-20(27)10-12-25-18-4-2-3-5-19(18)29-14-21(25)28/h2-9,11,13,15H,10,12,14H2,1H3,(H,23,27)
InChIKeyMJFRIFDMOYIEFU-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.26
Rot. Bonds6

About 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide

3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 71909359) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID71909359
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C21H21N5O3/c1-15(16-6-8-17(9-7-16)26-13-11-22-24-26)23-20(27)10-12-25-18-4-2-3-5-19(18)29-14-21(25)28/h2-9,11,13,15H,10,12,14H2,1H3,(H,23,27)
InChIKeyMJFRIFDMOYIEFU-UHFFFAOYSA-N
XLogP2.26
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 42892637
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]propanamide
CID 38610830
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
4-phenoxy-N-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]butanamide
CID 97088570
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9264232
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9478461

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide (CID 71909359) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide is CC(NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is MJFRIFDMOYIEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-15(16-6-8-17(9-7-16)26-13-11-22-24-26)23-20(27)10-12-25-18-4-2-3-5-19(18)29-14-21(25)28/h2-9,11,13,15H,10,12,14H2,1H3,(H,23,27).
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide?
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 391.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 71909359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).