1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone

C9H13N3O2 — CID 83617619

IUPAC1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1CCCNCC1
InChIInChI=1S/C9H13N3O2/c13-9(8-6-11-7-14-8)12-4-1-2-10-3-5-12/h6-7,10H,1-5H2
InChIKeyVTNXWZGVBQHFHX-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.11
Rot. Bonds1

About 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone

1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone (PubChem CID 83617619) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone
PubChem CID83617619
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1CCCNCC1
InChIInChI=1S/C9H13N3O2/c13-9(8-6-11-7-14-8)12-4-1-2-10-3-5-12/h6-7,10H,1-5H2
InChIKeyVTNXWZGVBQHFHX-UHFFFAOYSA-N
XLogP0.11
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl(1,2-oxazol-5-yl)methanone
CID 28776622
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone
CID 119416396
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
CID 119416395
(5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone
CID 110833105
1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119415283
1,4-diazepan-1-yl(pyrazolo[1,5-a]pyrazin-3-yl)methanone
CID 103115712
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
1,4-diazepan-1-yl-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 94296837
ethanol;ethyl 1,3-oxazole-5-carboxylate;molecular iodine;1,3-oxazol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;1-propan-2-ylpiperazine;triiodide;hydroiodide
CID 157272204
1,3-oxazol-2-yl(piperazin-1-yl)methanone
CID 83617555
3,4-dihydro-1H-isoquinolin-2-yl(1,3-oxazol-5-yl)methanone
CID 96587626

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone (CID 83617619) is 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone is O=C(c1cnco1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone?
The InChIKey is VTNXWZGVBQHFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-9(8-6-11-7-14-8)12-4-1-2-10-3-5-12/h6-7,10H,1-5H2.
What are the key properties of 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone?
1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone has a molecular weight of 195.22 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 83617619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).