6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one

C10H14N2O2S — CID 20590174

IUPAC6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2cccs2)C1=O
InChIInChI=1S/C10H14N2O2S/c1-11-8-7-14-5-4-12(10(8)13)9-3-2-6-15-9/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyDAOAGXAQTKOAOF-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.70
Rot. Bonds2

About 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one

6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one (PubChem CID 20590174) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one
PubChem CID20590174
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2cccs2)C1=O
InChIInChI=1S/C10H14N2O2S/c1-11-8-7-14-5-4-12(10(8)13)9-3-2-6-15-9/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyDAOAGXAQTKOAOF-UHFFFAOYSA-N
XLogP0.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one (CID 20590174) is 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one is CNC1COCCN(c2cccs2)C1=O.
What is the InChIKey of 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one?
The InChIKey is DAOAGXAQTKOAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-11-8-7-14-5-4-12(10(8)13)9-3-2-6-15-9/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one?
6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one has a molecular weight of 226.30 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-thiophen-2-yl-1,4-oxazepan-5-one is sourced from PubChem (CID 20590174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).