ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate

C18H22N4O4 — CID 118020502

IUPACethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate
SMILESCCOC(=O)C1OCC(C)CN1C(=O)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C18H22N4O4/c1-4-25-18(24)17-21(10-13(3)11-26-17)16(23)14-9-12(2)5-6-15(14)22-19-7-8-20-22/h5-9,13,17H,4,10-11H2,1-3H3
InChIKeyVDSYFNWTVQMYRK-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.57
Rot. Bonds4

About ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate

ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate (PubChem CID 118020502) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate
PubChem CID118020502
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate
SMILESCCOC(=O)C1OCC(C)CN1C(=O)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C18H22N4O4/c1-4-25-18(24)17-21(10-13(3)11-26-17)16(23)14-9-12(2)5-6-15(14)22-19-7-8-20-22/h5-9,13,17H,4,10-11H2,1-3H3
InChIKeyVDSYFNWTVQMYRK-UHFFFAOYSA-N
XLogP1.57
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate
CID 131734767
[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020544
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540
(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid
CID 118020596
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[(2S,5S)-2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020622
[(2R,5R)-5-[[2-fluoro-5-(triazol-2-yl)phenyl]methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118116740
[2-(hydroxymethyl)-2,4-dihydro-1,3-oxazin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151924765
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
CID 134279335
[(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204564
[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 25125857

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate (CID 118020502) is ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate is CCOC(=O)C1OCC(C)CN1C(=O)c1cc(C)ccc1-n1nccn1.
What is the InChIKey of ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate?
The InChIKey is VDSYFNWTVQMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-25-18(24)17-21(10-13(3)11-26-17)16(23)14-9-12(2)5-6-15(14)22-19-7-8-20-22/h5-9,13,17H,4,10-11H2,1-3H3.
What are the key properties of ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate?
ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate is sourced from PubChem (CID 118020502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).