1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea

C14H19N3O5S — CID 126450495

IUPAC1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
SMILESC[C@@H]1Oc2ccc(NC(=O)NCCS(C)(=O)=O)cc2N(C)C1=O
InChIInChI=1S/C14H19N3O5S/c1-9-13(18)17(2)11-8-10(4-5-12(11)22-9)16-14(19)15-6-7-23(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,19)/t9-/m0/s1
InChIKeyQLIMZDAJZBEJDE-VIFPVBQESA-N
MW341.39 g/mol
LogP0.60
Rot. Bonds4

About 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea

1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea (PubChem CID 126450495) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
PubChem CID126450495
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
SMILESC[C@@H]1Oc2ccc(NC(=O)NCCS(C)(=O)=O)cc2N(C)C1=O
InChIInChI=1S/C14H19N3O5S/c1-9-13(18)17(2)11-8-10(4-5-12(11)22-9)16-14(19)15-6-7-23(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,19)/t9-/m0/s1
InChIKeyQLIMZDAJZBEJDE-VIFPVBQESA-N
XLogP0.60
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 72901459
1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 72907878
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126442455
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 131889206
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea
CID 97455487
N-[2-[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 42504871
2-(2-chlorophenyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778210
4-(dimethylamino)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)benzamide
CID 110793041
2-(1,3-benzodioxol-5-yl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 131895985
1-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
CID 131904163
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 97456770

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea (CID 126450495) is 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea is C[C@@H]1Oc2ccc(NC(=O)NCCS(C)(=O)=O)cc2N(C)C1=O.
What is the InChIKey of 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea?
The InChIKey is QLIMZDAJZBEJDE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-9-13(18)17(2)11-8-10(4-5-12(11)22-9)16-14(19)15-6-7-23(3,20)21/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,19)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea?
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 341.39 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 126450495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).