(6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C24H30N4OS — CID 92604565

About (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92604565) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 92604565
• Molecular Formula: C24H30N4OS
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.21
• IUPAC Name: (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: CCN1CCN(Cc2nccn2CC)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
• InChI: InChI=1S/C24H30N4OS/c1-3-27-12-11-25-23(27)18-26-13-14-28(4-2)24(29)21(17-26)16-19-7-9-20(10-8-19)22-6-5-15-30-22/h5-12,15,21H,3-4,13-14,16-18H2,1-2H3/t21-/m1/s1
• InChIKey: NYSAMZJYOYWNOK-OAQYLSRUSA-N
• XLogP: 4.15
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92604565) is (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(Cc2nccn2CC)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O.

What is the InChIKey of (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is NYSAMZJYOYWNOK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-3-27-12-11-25-23(27)18-26-13-14-28(4-2)24(29)21(17-26)16-19-7-9-20(10-8-19)22-6-5-15-30-22/h5-12,15,21H,3-4,13-14,16-18H2,1-2H3/t21-/m1/s1.

What are the key properties of (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?

(6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 422.60 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92604565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).