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

C9H14N4O2S — CID 20590162

IUPAC6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(Cc2ncsn2)C1=O
InChIInChI=1S/C9H14N4O2S/c1-10-7-5-15-3-2-13(9(7)14)4-8-11-6-16-12-8/h6-7,10H,2-5H2,1H3
InChIKeyFVONKQFMQFYUGZ-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.52
Rot. Bonds3

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

6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one (PubChem CID 20590162) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one
PubChem CID20590162
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(Cc2ncsn2)C1=O
InChIInChI=1S/C9H14N4O2S/c1-10-7-5-15-3-2-13(9(7)14)4-8-11-6-16-12-8/h6-7,10H,2-5H2,1H3
InChIKeyFVONKQFMQFYUGZ-UHFFFAOYSA-N
XLogP-0.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one (CID 20590162) is 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one is CNC1COCCN(Cc2ncsn2)C1=O.
What is the InChIKey of 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one?
The InChIKey is FVONKQFMQFYUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-10-7-5-15-3-2-13(9(7)14)4-8-11-6-16-12-8/h6-7,10H,2-5H2,1H3.
What are the key properties of 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one?
6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one has a molecular weight of 242.30 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 20590162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).