(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone

C₁₈H₃₁N₅O₃ — CID 119900041

About (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone

(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 119900041) has the molecular formula C₁₈H₃₁N₅O₃ and a molecular weight of 365.48 g/mol. Its IUPAC name is (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
• PubChem CID: 119900041
• Molecular Formula: C₁₈H₃₁N₅O₃
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.24
• IUPAC Name: (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
• SMILES: COC(C)c1noc(CN2CCCN(C(=O)C3(N)CCCCC3)CC2)n1
• InChI: InChI=1S/C18H31N5O3/c1-14(25-2)16-20-15(26-21-16)13-22-9-6-10-23(12-11-22)17(24)18(19)7-4-3-5-8-18/h14H,3-13,19H2,1-2H3
• InChIKey: XDTZHNPDEGDNEM-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?

The IUPAC name of (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 119900041) is (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?

The canonical SMILES for (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone is COC(C)c1noc(CN2CCCN(C(=O)C3(N)CCCCC3)CC2)n1.

What is the InChIKey of (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?

The InChIKey is XDTZHNPDEGDNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-14(25-2)16-20-15(26-21-16)13-22-9-6-10-23(12-11-22)17(24)18(19)7-4-3-5-8-18/h14H,3-13,19H2,1-2H3.

What are the key properties of (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?

(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119900041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 119900041 — identifiers, structure, computed properties (public domain)

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