1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
C137H214N38O19S3 — CID 158882294
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCCc1nc(N2CCCC(C)C(NC)C2=O)no1.CNC1C(=O)N(c2ccc[nH]2)CCCC1C.CNC1C(=O)N(c2ccco2)CCCC1C.CNC1C(=O)N(c2cccs2)CCCC1C.CNC1C(=O)N(c2cnccn2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2nccs2)CCCC1C.CNC1C(=O)N(c2noc(C)n2)CCCC1C.CNC1C(=O)N(c2nsc(C)n2)CCCC1C
InChIInChI=1S/C12H20N4O2.C12H18N4O.C12H19N3O.C12H18N2O2.C12H18N2OS.C11H18N4O2.C11H18N4OS.4C11H17N3O2.C11H17N3OS/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;1-9-5-4-8-15(10-6-3-7-14-10)12(16)11(9)13-2;2*1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2;2*1-7-5-4-6-15(10(16)9(7)12-3)11-13-8(2)17-14-11;5*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;5-6,8-9,11,13H,3-4,7H2,1-2H3;3,6-7,9,11,13-14H,4-5,8H2,1-2H3;2*4,6,8-9,11,13H,3,5,7H2,1-2H3;2*7,9,12H,4-6H2,1-3H3;5*5,7-9,12H,3-4,6H2,1-2H3
InChIKeyJDEFREHIRKFLGO-UHFFFAOYSA-N
MW2793.67 g/mol
LogP14.43
Rot. Bonds25
About 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one (PubChem CID 158882294) has the molecular formula C137H214N38O19S3 and a molecular weight of 2793.67 g/mol. Its IUPAC name is 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one.
Molecular Properties
| Compound Name | 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one |
|---|---|
| PubChem CID | 158882294 |
| Molecular Formula | C137H214N38O19S3 |
| Molecular Weight | 2793.67 g/mol |
| Exact Mass | 2791.61 |
| IUPAC Name | 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one |
| SMILES | CCc1nc(N2CCCC(C)C(NC)C2=O)no1.CNC1C(=O)N(c2ccc[nH]2)CCCC1C.CNC1C(=O)N(c2ccco2)CCCC1C.CNC1C(=O)N(c2cccs2)CCCC1C.CNC1C(=O)N(c2cnccn2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2nccs2)CCCC1C.CNC1C(=O)N(c2noc(C)n2)CCCC1C.CNC1C(=O)N(c2nsc(C)n2)CCCC1C |
| InChI | InChI=1S/C12H20N4O2.C12H18N4O.C12H19N3O.C12H18N2O2.C12H18N2OS.C11H18N4O2.C11H18N4OS.4C11H17N3O2.C11H17N3OS/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;1-9-5-4-8-15(10-6-3-7-14-10)12(16)11(9)13-2;2*1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2;2*1-7-5-4-6-15(10(16)9(7)12-3)11-13-8(2)17-14-11;5*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;5-6,8-9,11,13H,3-4,7H2,1-2H3;3,6-7,9,11,13-14H,4-5,8H2,1-2H3;2*4,6,8-9,11,13H,3,5,7H2,1-2H3;2*7,9,12H,4-6H2,1-3H3;5*5,7-9,12H,3-4,6H2,1-2H3 |
| InChIKey | JDEFREHIRKFLGO-UHFFFAOYSA-N |
| XLogP | 14.43 |
| TPSA | 663.42 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 197 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2793.67 |
| LogP ≤ 5 | 14.43 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 47 |
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;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The IUPAC name of 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one (CID 158882294) is 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-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;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The canonical SMILES for 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one is CCc1nc(N2CCCC(C)C(NC)C2=O)no1.CNC1C(=O)N(c2ccc[nH]2)CCCC1C.CNC1C(=O)N(c2ccco2)CCCC1C.CNC1C(=O)N(c2cccs2)CCCC1C.CNC1C(=O)N(c2cnccn2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2ncco2)CCCC1C.CNC1C(=O)N(c2nccs2)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;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The InChIKey is JDEFREHIRKFLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2.C12H18N4O.C12H19N3O.C12H18N2O2.C12H18N2OS.C11H18N4O2.C11H18N4OS.4C11H17N3O2.C11H17N3OS/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;1-9-5-4-8-15(10-6-3-7-14-10)12(16)11(9)13-2;2*1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2;2*1-7-5-4-6-15(10(16)9(7)12-3)11-13-8(2)17-14-11;5*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;5-6,8-9,11,13H,3-4,7H2,1-2H3;3,6-7,9,11,13-14H,4-5,8H2,1-2H3;2*4,6,8-9,11,13H,3,5,7H2,1-2H3;2*7,9,12H,4-6H2,1-3H3;5*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;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-methyl-3-(methylamino)azepan-2-one;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one has a molecular weight of 2793.67 g/mol, XLogP of 14.43, 25 rotatable bonds, 13 hydrogen bond donors, and 47 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;1-(furan-2-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-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one;tetrakis(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-(1H-pyrrol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one is sourced from PubChem (CID 158882294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158882294 — identifiers, structure, computed properties (public domain)
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