2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone

C17H17ClN2O2S — CID 58155275

IUPAC2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESCC1(c2cccc(CC(=O)c3ccc(Cl)s3)c2)COCC(N)=N1
InChIInChI=1S/C17H17ClN2O2S/c1-17(10-22-9-16(19)20-17)12-4-2-3-11(7-12)8-13(21)14-5-6-15(18)23-14/h2-7H,8-10H2,1H3,(H2,19,20)
InChIKeyKANGIZWCFWOZFX-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.43
Rot. Bonds4

About 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone

2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 58155275) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID58155275
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESCC1(c2cccc(CC(=O)c3ccc(Cl)s3)c2)COCC(N)=N1
InChIInChI=1S/C17H17ClN2O2S/c1-17(10-22-9-16(19)20-17)12-4-2-3-11(7-12)8-13(21)14-5-6-15(18)23-14/h2-7H,8-10H2,1H3,(H2,19,20)
InChIKeyKANGIZWCFWOZFX-UHFFFAOYSA-N
XLogP3.43
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone (CID 58155275) is 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone is CC1(c2cccc(CC(=O)c3ccc(Cl)s3)c2)COCC(N)=N1.
What is the InChIKey of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is KANGIZWCFWOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-17(10-22-9-16(19)20-17)12-4-2-3-11(7-12)8-13(21)14-5-6-15(18)23-14/h2-7H,8-10H2,1H3,(H2,19,20).
What are the key properties of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone?
2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 348.86 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 58155275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).