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

C11H16N4O3 — CID 62046417

IUPAC1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one
SMILESCc1noc(CCC(=O)N2CCNC(=O)CC2)n1
InChIInChI=1S/C11H16N4O3/c1-8-13-10(18-14-8)2-3-11(17)15-6-4-9(16)12-5-7-15/h2-7H2,1H3,(H,12,16)
InChIKeyABFXIRAQXXRNAE-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.34
Rot. Bonds3

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

1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 62046417) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID62046417
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one
SMILESCc1noc(CCC(=O)N2CCNC(=O)CC2)n1
InChIInChI=1S/C11H16N4O3/c1-8-13-10(18-14-8)2-3-11(17)15-6-4-9(16)12-5-7-15/h2-7H2,1H3,(H,12,16)
InChIKeyABFXIRAQXXRNAE-UHFFFAOYSA-N
XLogP-0.34
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71895509
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 62045570
methyl 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-4-carboxylate
CID 43431164
6-methyl-5-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]-1H-pyrimidine-2,4-dione
CID 62045733
1-[3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-5-one
CID 56821262
1-(3-hydroxyazetidin-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71853002
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one
CID 56798349
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 113268925
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78837529
4-(3-methyl-1,2,4-oxadiazole-5-carbonyl)piperazin-2-one
CID 29133530
1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 75493464
(3R)-N,3-dimethyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-3-carboxamide
CID 92631993

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one (CID 62046417) is 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one is Cc1noc(CCC(=O)N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is ABFXIRAQXXRNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8-13-10(18-14-8)2-3-11(17)15-6-4-9(16)12-5-7-15/h2-7H2,1H3,(H,12,16).
What are the key properties of 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one?
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 252.27 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62046417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).