1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

C111H172N34O14S3 — CID 157272678

About 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (PubChem CID 157272678) has the molecular formula C111H172N34O14S3 and a molecular weight of 2303.02 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

Molecular Properties

• Compound Name: 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
• PubChem CID: 157272678
• Molecular Formula: C111H172N34O14S3
• Molecular Weight: 2303.02 g/mol
• Exact Mass: 2301.30
• IUPAC Name: 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
• SMILES: CNC1CCCCN(Cc2ccncn2)C1=O.CNC1CCCCN(Cc2ccoc2)C1=O.CNC1CCCCN(Cc2ccsc2)C1=O.CNC1CCCCN(Cc2cnccn2)C1=O.CNC1CCCCN(Cc2cocn2)C1=O.CNC1CCCCN(Cc2cscn2)C1=O.CNC1CCCCN(Cc2ncncn2)C1=O.CNC1CCCCN(Cc2ncsn2)C1=O.CNC1CCCCN(c2cocn2)C1=O.[H]/N=C(/CN1CCCCC(NC)C1=O)NC=O
• InChI: InChI=1S/2C12H18N4O.C12H18N2O2.C12H18N2OS.C11H17N5O.C11H17N3O2.C11H17N3OS.C10H18N4O2.C10H16N4OS.C10H15N3O2/c1-13-11-4-2-3-7-16(12(11)17)9-10-8-14-5-6-15-10;1-13-11-4-2-3-7-16(12(11)17)8-10-5-6-14-9-15-10;2*1-13-11-4-2-3-6-14(12(11)15)8-10-5-7-16-9-10;1-12-9-4-2-3-5-16(11(9)17)6-10-14-7-13-8-15-10;2*1-12-10-4-2-3-5-14(11(10)15)6-9-7-16-8-13-9;1-12-8-4-2-3-5-14(10(8)16)6-9(11)13-7-15;1-11-8-4-2-3-5-14(10(8)15)6-9-12-7-16-13-9;1-11-8-4-2-3-5-13(10(8)14)9-6-15-7-12-9/h5-6,8,11,13H,2-4,7,9H2,1H3;5-6,9,11,13H,2-4,7-8H2,1H3;2*5,7,9,11,13H,2-4,6,8H2,1H3;7-9,12H,2-6H2,1H3;2*7-8,10,12H,2-6H2,1H3;7-8,12H,2-6H2,1H3,(H2,11,13,15);7-8,11H,2-6H2,1H3;6-8,11H,2-5H2,1H3
• InChIKey: AYSLIXJRIPDDDS-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 570.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2303.02
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?

The IUPAC name of 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (CID 157272678) is 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

What is the SMILES notation for 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?

The canonical SMILES for 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is CNC1CCCCN(Cc2ccncn2)C1=O.CNC1CCCCN(Cc2ccoc2)C1=O.CNC1CCCCN(Cc2ccsc2)C1=O.CNC1CCCCN(Cc2cnccn2)C1=O.CNC1CCCCN(Cc2cocn2)C1=O.CNC1CCCCN(Cc2cscn2)C1=O.CNC1CCCCN(Cc2ncncn2)C1=O.CNC1CCCCN(Cc2ncsn2)C1=O.CNC1CCCCN(c2cocn2)C1=O.[H]/N=C(/CN1CCCCC(NC)C1=O)NC=O.

What is the InChIKey of 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?

The InChIKey is AYSLIXJRIPDDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N4O.C12H18N2O2.C12H18N2OS.C11H17N5O.C11H17N3O2.C11H17N3OS.C10H18N4O2.C10H16N4OS.C10H15N3O2/c1-13-11-4-2-3-7-16(12(11)17)9-10-8-14-5-6-15-10;1-13-11-4-2-3-7-16(12(11)17)8-10-5-6-14-9-15-10;2*1-13-11-4-2-3-6-14(12(11)15)8-10-5-7-16-9-10;1-12-9-4-2-3-5-16(11(9)17)6-10-14-7-13-8-15-10;2*1-12-10-4-2-3-5-14(11(10)15)6-9-7-16-8-13-9;1-12-8-4-2-3-5-14(10(8)16)6-9(11)13-7-15;1-11-8-4-2-3-5-14(10(8)15)6-9-12-7-16-13-9;1-11-8-4-2-3-5-13(10(8)14)9-6-15-7-12-9/h5-6,8,11,13H,2-4,7,9H2,1H3;5-6,9,11,13H,2-4,7-8H2,1H3;2*5,7,9,11,13H,2-4,6,8H2,1H3;7-9,12H,2-6H2,1H3;2*7-8,10,12H,2-6H2,1H3;7-8,12H,2-6H2,1H3,(H2,11,13,15);7-8,11H,2-6H2,1H3;6-8,11H,2-5H2,1H3.

What are the key properties of 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?

1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one has a molecular weight of 2303.02 g/mol, XLogP of 7.10, 30 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-3-ylmethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-yl)azepan-2-one;3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one;N-[2-[3-(methylamino)-2-oxoazepan-1-yl]ethanimidoyl]formamide;3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(pyrimidin-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one;3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 157272678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).