6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one

C15H20N2O2S — CID 107165855

IUPAC6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCC1CCSC1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H20N2O2S/c1-10(16-7-11-4-5-20-9-11)12-2-3-14-13(6-12)17-15(18)8-19-14/h2-3,6,10-11,16H,4-5,7-9H2,1H3,(H,17,18)
InChIKeyYEGKEDYBTKAKTD-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.42
Rot. Bonds4

About 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 107165855) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID107165855
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCC1CCSC1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H20N2O2S/c1-10(16-7-11-4-5-20-9-11)12-2-3-14-13(6-12)17-15(18)8-19-14/h2-3,6,10-11,16H,4-5,7-9H2,1H3,(H,17,18)
InChIKeyYEGKEDYBTKAKTD-UHFFFAOYSA-N
XLogP2.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(oxan-4-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43609607
6-[1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51078445
6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34541568
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165903
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[1-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 126916786
6-[cyclopropyl(ethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43492904
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217
6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104530994
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503

Frequently Asked Questions

What is the IUPAC name of 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 107165855) is 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one is CC(NCC1CCSC1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YEGKEDYBTKAKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10(16-7-11-4-5-20-9-11)12-2-3-14-13(6-12)17-15(18)8-19-14/h2-3,6,10-11,16H,4-5,7-9H2,1H3,(H,17,18).
What are the key properties of 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 292.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107165855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).