N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C17H16N2O3S — CID 39058981

IUPACN-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCSc1cccc(NC(=O)CN2CC(=O)Oc3ccccc32)c1
InChIInChI=1S/C17H16N2O3S/c1-23-13-6-4-5-12(9-13)18-16(20)10-19-11-17(21)22-15-8-3-2-7-14(15)19/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyHZKXBEFDJFNPPR-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.77
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39058981) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39058981
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCSc1cccc(NC(=O)CN2CC(=O)Oc3ccccc32)c1
InChIInChI=1S/C17H16N2O3S/c1-23-13-6-4-5-12(9-13)18-16(20)10-19-11-17(21)22-15-8-3-2-7-14(15)19/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyHZKXBEFDJFNPPR-UHFFFAOYSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058739
N-(4-fluorophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837565
N-(3-chloro-4-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837562
N-(3-methylsulfanylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 6460021
N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837568
N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39058832
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058913
N-(5-methyl-2-pyridinyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058986
2-(2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 39058916
N-(3-methylsulfanylphenyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548644

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39058981) is N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is CSc1cccc(NC(=O)CN2CC(=O)Oc3ccccc32)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is HZKXBEFDJFNPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-23-13-6-4-5-12(9-13)18-16(20)10-19-11-17(21)22-15-8-3-2-7-14(15)19/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 328.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39058981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).