3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide

C20H20N2O3S — CID 26813897

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide
SMILESC=CCSc1ccccc1NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H20N2O3S/c1-2-13-26-18-10-6-3-7-15(18)21-19(23)11-12-22-16-8-4-5-9-17(16)25-14-20(22)24/h2-10H,1,11-14H2,(H,21,23)
InChIKeyNKTSJGYXWRVPJY-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.72
Rot. Bonds7

About 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide

3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide (PubChem CID 26813897) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide
PubChem CID26813897
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide
SMILESC=CCSc1ccccc1NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H20N2O3S/c1-2-13-26-18-10-6-3-7-15(18)21-19(23)11-12-22-16-8-4-5-9-17(16)25-14-20(22)24/h2-10H,1,11-14H2,(H,21,23)
InChIKeyNKTSJGYXWRVPJY-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylphenyl)propanamide
CID 17488541
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 18144949
N-(5-acetamido-2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46463428
N-[2-(4-methylphenoxy)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285561
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-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 87007087
N-(2-ethoxy-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 87027116
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55664250

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide (CID 26813897) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide is C=CCSc1ccccc1NC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide?
The InChIKey is NKTSJGYXWRVPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-13-26-18-10-6-3-7-15(18)21-19(23)11-12-22-16-8-4-5-9-17(16)25-14-20(22)24/h2-10H,1,11-14H2,(H,21,23).
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide?
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide has a molecular weight of 368.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide is sourced from PubChem (CID 26813897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).