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

C9H13ClN4O2 — CID 106957655

IUPAC1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one
SMILESCC(Cl)c1nnc(N2CCNC(=O)CC2)o1
InChIInChI=1S/C9H13ClN4O2/c1-6(10)8-12-13-9(16-8)14-4-2-7(15)11-3-5-14/h6H,2-5H2,1H3,(H,11,15)
InChIKeyPULXGBNBIVQMKG-UHFFFAOYSA-N
MW244.68 g/mol
LogP0.70
Rot. Bonds2

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

1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one (PubChem CID 106957655) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one
PubChem CID106957655
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Name1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one
SMILESCC(Cl)c1nnc(N2CCNC(=O)CC2)o1
InChIInChI=1S/C9H13ClN4O2/c1-6(10)8-12-13-9(16-8)14-4-2-7(15)11-3-5-14/h6H,2-5H2,1H3,(H,11,15)
InChIKeyPULXGBNBIVQMKG-UHFFFAOYSA-N
XLogP0.70
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-chloroethyl)-5-piperidin-1-yl-1,3,4-oxadiazole
CID 106956357
4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
CID 106961846
2-(4-tert-butylpiperidin-1-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 106957511
1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 55231242
1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
CID 63003258
[1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-3-yl]methanol
CID 106958853
4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholine
CID 139316134
1-[4-[(1S)-1-aminoethyl]phenyl]-1,4-diazepan-5-one
CID 63369103
1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
CID 78941118
1-[5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106960819
1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one
CID 83127452
1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepan-5-one
CID 42245771

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one (CID 106957655) is 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one is CC(Cl)c1nnc(N2CCNC(=O)CC2)o1.
What is the InChIKey of 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one?
The InChIKey is PULXGBNBIVQMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-6(10)8-12-13-9(16-8)14-4-2-7(15)11-3-5-14/h6H,2-5H2,1H3,(H,11,15).
What are the key properties of 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one?
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one has a molecular weight of 244.68 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 106957655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).