4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one

C20H28N4O2 — CID 56866765

IUPAC4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one
SMILESCCC1CN(Cc2nnc(C(C)C)o2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H28N4O2/c1-4-17-13-23(14-18-21-22-20(26-18)15(2)3)11-10-19(25)24(17)12-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3
InChIKeyITWFQDMMJBGZAI-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.21
Rot. Bonds6

About 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one (PubChem CID 56866765) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one
PubChem CID56866765
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one
SMILESCCC1CN(Cc2nnc(C(C)C)o2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H28N4O2/c1-4-17-13-23(14-18-21-22-20(26-18)15(2)3)11-10-19(25)24(17)12-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3
InChIKeyITWFQDMMJBGZAI-UHFFFAOYSA-N
XLogP3.21
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one (CID 56866765) is 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one is CCC1CN(Cc2nnc(C(C)C)o2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is ITWFQDMMJBGZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-17-13-23(14-18-21-22-20(26-18)15(2)3)11-10-19(25)24(17)12-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3.
What are the key properties of 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 356.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56866765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).