2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C20H22N2O3S — CID 18132156

IUPAC2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)26-12-11-21-19(23)13-22-17-5-3-4-6-18(17)25-15(2)20(22)24/h3-10,15H,11-13H2,1-2H3,(H,21,23)
InChIKeyWCFJYIVGRMUQQX-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.02
Rot. Bonds6

About 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 18132156) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID18132156
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)26-12-11-21-19(23)13-22-17-5-3-4-6-18(17)25-15(2)20(22)24/h3-10,15H,11-13H2,1-2H3,(H,21,23)
InChIKeyWCFJYIVGRMUQQX-UHFFFAOYSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
N-(2-benzylsulfanylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132115
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
N-[2-(ethylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119507397
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
N-(3-butoxypropyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43037553
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132131
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 51535849
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 8950980

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 18132156) is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1.
What is the InChIKey of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is WCFJYIVGRMUQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)26-12-11-21-19(23)13-22-17-5-3-4-6-18(17)25-15(2)20(22)24/h3-10,15H,11-13H2,1-2H3,(H,21,23).
What are the key properties of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 370.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 18132156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).