1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one

C46H72N12O7S — CID 91002754

About 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one

1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one (PubChem CID 91002754) has the molecular formula C46H72N12O7S and a molecular weight of 937.23 g/mol. Its IUPAC name is 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one.

Molecular Properties

• Compound Name: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one
• PubChem CID: 91002754
• Molecular Formula: C46H72N12O7S
• Molecular Weight: 937.23 g/mol
• Exact Mass: 936.54
• IUPAC Name: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one
• SMILES: CCc1nc(N2C(=O)C(NC)CCCC2C)no1.CNC1CCCC(C)N(c2ccco2)C1=O.CNC1CCCC(C)N(c2ncco2)C1=O.CNC1CCCC(C)N(c2nccs2)C1=O
• InChI: InChI=1S/C12H20N4O2.C12H18N2O2.C11H17N3O2.C11H17N3OS/c1-4-10-14-12(15-18-10)16-8(2)6-5-7-9(13-3)11(16)17;1-9-5-3-6-10(13-2)12(15)14(9)11-7-4-8-16-11;2*1-8-4-3-5-9(12-2)10(15)14(8)11-13-6-7-16-11/h8-9,13H,4-7H2,1-3H3;4,7-10,13H,3,5-6H2,1-2H3;2*6-9,12H,3-5H2,1-2H3
• InChIKey: NOSVKIZJQHECDZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 220.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.23
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one?

The IUPAC name of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one (CID 91002754) is 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one.

What is the SMILES notation for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one?

The canonical SMILES for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one is CCc1nc(N2C(=O)C(NC)CCCC2C)no1.CNC1CCCC(C)N(c2ccco2)C1=O.CNC1CCCC(C)N(c2ncco2)C1=O.CNC1CCCC(C)N(c2nccs2)C1=O.

What is the InChIKey of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one?

The InChIKey is NOSVKIZJQHECDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2.C12H18N2O2.C11H17N3O2.C11H17N3OS/c1-4-10-14-12(15-18-10)16-8(2)6-5-7-9(13-3)11(16)17;1-9-5-3-6-10(13-2)12(15)14(9)11-7-4-8-16-11;2*1-8-4-3-5-9(12-2)10(15)14(8)11-13-6-7-16-11/h8-9,13H,4-7H2,1-3H3;4,7-10,13H,3,5-6H2,1-2H3;2*6-9,12H,3-5H2,1-2H3.

What are the key properties of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one?

1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one has a molecular weight of 937.23 g/mol, XLogP of 5.70, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one is sourced from PubChem (CID 91002754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).