7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one

C11H17N3O2S — CID 20590331

IUPAC7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1C(=O)N(Cc2nccs2)CCOC1C
InChIInChI=1S/C11H17N3O2S/c1-8-10(12-2)11(15)14(4-5-16-8)7-9-13-3-6-17-9/h3,6,8,10,12H,4-5,7H2,1-2H3
InChIKeyILHMUVZSRULLMR-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.48
Rot. Bonds3

About 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one

7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one (PubChem CID 20590331) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one
PubChem CID20590331
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1C(=O)N(Cc2nccs2)CCOC1C
InChIInChI=1S/C11H17N3O2S/c1-8-10(12-2)11(15)14(4-5-16-8)7-9-13-3-6-17-9/h3,6,8,10,12H,4-5,7H2,1-2H3
InChIKeyILHMUVZSRULLMR-UHFFFAOYSA-N
XLogP0.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one?
The IUPAC name of 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one (CID 20590331) is 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one.
What is the SMILES notation for 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one?
The canonical SMILES for 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one is CNC1C(=O)N(Cc2nccs2)CCOC1C.
What is the InChIKey of 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one?
The InChIKey is ILHMUVZSRULLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8-10(12-2)11(15)14(4-5-16-8)7-9-13-3-6-17-9/h3,6,8,10,12H,4-5,7H2,1-2H3.
What are the key properties of 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one?
7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one has a molecular weight of 255.34 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 20590331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).