1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one

C115H181N35O16S2 — CID 158259030

About 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one

1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one (PubChem CID 158259030) has the molecular formula C115H181N35O16S2 and a molecular weight of 2374.08 g/mol. Its IUPAC name is 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one.

Molecular Properties

• Compound Name: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one
• PubChem CID: 158259030
• Molecular Formula: C115H181N35O16S2
• Molecular Weight: 2374.08 g/mol
• Exact Mass: 2372.39
• IUPAC Name: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one
• SMILES: CCc1nc(N2CCCC(C)C(NC)C2=O)no1.CNC1C(=O)N(c2ccncn2)CCCC1C.CNC1C(=O)N(c2cnccn2)CCCC1C.CNC1C(=O)N(c2coc(C)n2)CCCC1C.CNC1C(=O)N(c2csc(C)n2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2noc(C)n2)CCCC1C.CNC1C(=O)N(c2nsc(C)n2)CCCC1C
• InChI: InChI=1S/C12H20N4O2.2C12H18N4O.C12H19N3O2.C12H19N3OS.C11H18N4O2.C11H18N4OS.3C11H17N3O2/c1-4-9-14-12(15-18-9)16-7-5-6-8(2)10(13-3)11(16)17;1-9-4-3-7-16(12(17)11(9)13-2)10-8-14-5-6-15-10;1-9-4-3-7-16(12(17)11(9)13-2)10-5-6-14-8-15-10;2*1-8-5-4-6-15(12(16)11(8)13-3)10-7-17-9(2)14-10;2*1-7-5-4-6-15(10(16)9(7)12-3)11-13-8(2)17-14-11;3*1-8-4-3-6-14(10(15)9(8)12-2)11-13-5-7-16-11/h8,10,13H,4-7H2,1-3H3;2*5-6,8-9,11,13H,3-4,7H2,1-2H3;2*7-8,11,13H,4-6H2,1-3H3;2*7,9,12H,4-6H2,1-3H3;3*5,7-9,12H,3-4,6H2,1-2H3
• InChIKey: GHQKHUFGLXZYGJ-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 595.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2374.08
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one?

The IUPAC name of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one (CID 158259030) is 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one.

What is the SMILES notation for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one?

The canonical SMILES for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one is CCc1nc(N2CCCC(C)C(NC)C2=O)no1.CNC1C(=O)N(c2ccncn2)CCCC1C.CNC1C(=O)N(c2cnccn2)CCCC1C.CNC1C(=O)N(c2coc(C)n2)CCCC1C.CNC1C(=O)N(c2csc(C)n2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2noc(C)n2)CCCC1C.CNC1C(=O)N(c2nsc(C)n2)CCCC1C.

What is the InChIKey of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one?

The InChIKey is GHQKHUFGLXZYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2.2C12H18N4O.C12H19N3O2.C12H19N3OS.C11H18N4O2.C11H18N4OS.3C11H17N3O2/c1-4-9-14-12(15-18-9)16-7-5-6-8(2)10(13-3)11(16)17;1-9-4-3-7-16(12(17)11(9)13-2)10-8-14-5-6-15-10;1-9-4-3-7-16(12(17)11(9)13-2)10-5-6-14-8-15-10;2*1-8-5-4-6-15(12(16)11(8)13-3)10-7-17-9(2)14-10;2*1-7-5-4-6-15(10(16)9(7)12-3)11-13-8(2)17-14-11;3*1-8-4-3-6-14(10(15)9(8)12-2)11-13-5-7-16-11/h8,10,13H,4-7H2,1-3H3;2*5-6,8-9,11,13H,3-4,7H2,1-2H3;2*7-8,11,13H,4-6H2,1-3H3;2*7,9,12H,4-6H2,1-3H3;3*5,7-9,12H,3-4,6H2,1-2H3.

What are the key properties of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one?

1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one has a molecular weight of 2374.08 g/mol, XLogP of 10.78, 21 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(2-methyl-1,3-thiazol-4-yl)azepan-2-one;tris(4-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);4-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;4-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one is sourced from PubChem (CID 158259030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).