1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C14H15N3O2S — CID 82354879

IUPAC1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(-c3nc(N)sc3C)cc21
InChIInChI=1S/C14H15N3O2S/c1-8-13(16-14(15)20-8)10-3-4-12-11(7-10)17(9(2)18)5-6-19-12/h3-4,7H,5-6H2,1-2H3,(H2,15,16)
InChIKeyBEHSGKLGZRBYKZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.45
Rot. Bonds1

About 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 82354879) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID82354879
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(-c3nc(N)sc3C)cc21
InChIInChI=1S/C14H15N3O2S/c1-8-13(16-14(15)20-8)10-3-4-12-11(7-10)17(9(2)18)5-6-19-12/h3-4,7H,5-6H2,1-2H3,(H2,15,16)
InChIKeyBEHSGKLGZRBYKZ-UHFFFAOYSA-N
XLogP2.45
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 82354879) is 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CCOc2ccc(-c3nc(N)sc3C)cc21.
What is the InChIKey of 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is BEHSGKLGZRBYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8-13(16-14(15)20-8)10-3-4-12-11(7-10)17(9(2)18)5-6-19-12/h3-4,7H,5-6H2,1-2H3,(H2,15,16).
What are the key properties of 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 289.36 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-amino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 82354879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).