4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one

C17H20N2O5S — CID 126469419

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1c(C)noc1C)C(=O)C(C)O2
InChIInChI=1S/C17H20N2O5S/c1-5-25(21,22)13-6-7-16-15(8-13)19(17(20)12(4)23-16)9-14-10(2)18-24-11(14)3/h6-8,12H,5,9H2,1-4H3
InChIKeyMOWSQHKNNGIOAA-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.40
Rot. Bonds4

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one (PubChem CID 126469419) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one
PubChem CID126469419
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1c(C)noc1C)C(=O)C(C)O2
InChIInChI=1S/C17H20N2O5S/c1-5-25(21,22)13-6-7-16-15(8-13)19(17(20)12(4)23-16)9-14-10(2)18-24-11(14)3/h6-8,12H,5,9H2,1-4H3
InChIKeyMOWSQHKNNGIOAA-UHFFFAOYSA-N
XLogP2.40
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one (CID 126469419) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one is CCS(=O)(=O)c1ccc2c(c1)N(Cc1c(C)noc1C)C(=O)C(C)O2.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is MOWSQHKNNGIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-5-25(21,22)13-6-7-16-15(8-13)19(17(20)12(4)23-16)9-14-10(2)18-24-11(14)3/h6-8,12H,5,9H2,1-4H3.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 364.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 126469419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).