6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one

C9H13N3O2S — CID 20590208

IUPAC6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2nccs2)C1=O
InChIInChI=1S/C9H13N3O2S/c1-10-7-6-14-4-3-12(8(7)13)9-11-2-5-15-9/h2,5,7,10H,3-4,6H2,1H3
InChIKeyHVGWJWFOAMCNDT-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.09
Rot. Bonds2

About 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one

6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one (PubChem CID 20590208) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one
PubChem CID20590208
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2nccs2)C1=O
InChIInChI=1S/C9H13N3O2S/c1-10-7-6-14-4-3-12(8(7)13)9-11-2-5-15-9/h2,5,7,10H,3-4,6H2,1H3
InChIKeyHVGWJWFOAMCNDT-UHFFFAOYSA-N
XLogP0.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one (CID 20590208) is 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one is CNC1COCCN(c2nccs2)C1=O.
What is the InChIKey of 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one?
The InChIKey is HVGWJWFOAMCNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-10-7-6-14-4-3-12(8(7)13)9-11-2-5-15-9/h2,5,7,10H,3-4,6H2,1H3.
What are the key properties of 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one?
6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one has a molecular weight of 227.29 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one is sourced from PubChem (CID 20590208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).