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

C24H30N4OS — CID 92604565

IUPAC(6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2nccn2CC)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=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
InChIKeyNYSAMZJYOYWNOK-OAQYLSRUSA-N
MW422.60 g/mol
LogP4.15
Rot. Bonds7

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 CID92604565
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name(6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2nccn2CC)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=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
InChIKeyNYSAMZJYOYWNOK-OAQYLSRUSA-N
XLogP4.15
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).