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

C9H14N4O2S — CID 20590182

IUPAC6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2nsc(C)n2)C1=O
InChIInChI=1S/C9H14N4O2S/c1-6-11-9(12-16-6)13-3-4-15-5-7(10-2)8(13)14/h7,10H,3-5H2,1-2H3
InChIKeyXWXKCMJZHFGXEE-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.20
Rot. Bonds2

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

6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one (PubChem CID 20590182) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one
PubChem CID20590182
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(c2nsc(C)n2)C1=O
InChIInChI=1S/C9H14N4O2S/c1-6-11-9(12-16-6)13-3-4-15-5-7(10-2)8(13)14/h7,10H,3-5H2,1-2H3
InChIKeyXWXKCMJZHFGXEE-UHFFFAOYSA-N
XLogP-0.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(methylamino)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-5-one
CID 20590208
4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one
CID 20589909
4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one
CID 20589875
6-(methylamino)-4-pyrazin-2-yl-1,4-oxazepan-5-one
CID 20590202
6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one
CID 20590175
3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554925
4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
CID 22984954
6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one
CID 20590162
4-(2,2-dimethylpropyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985226
4-(cyclopentylmethyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985037
6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one
CID 22985266
6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one
CID 20590207

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one (CID 20590182) is 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one is CNC1COCCN(c2nsc(C)n2)C1=O.
What is the InChIKey of 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one?
The InChIKey is XWXKCMJZHFGXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-6-11-9(12-16-6)13-3-4-15-5-7(10-2)8(13)14/h7,10H,3-5H2,1-2H3.
What are the key properties of 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one?
6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one has a molecular weight of 242.30 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one is sourced from PubChem (CID 20590182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).