2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

C13H21N3O2 — CID 116808740

IUPAC2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCCN(CC)c1noc(C2CCCCCC2=O)n1
InChIInChI=1S/C13H21N3O2/c1-3-16(4-2)13-14-12(18-15-13)10-8-6-5-7-9-11(10)17/h10H,3-9H2,1-2H3
InChIKeyWMODULATURYQGQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.53
Rot. Bonds4

About 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 116808740) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID116808740
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCCN(CC)c1noc(C2CCCCCC2=O)n1
InChIInChI=1S/C13H21N3O2/c1-3-16(4-2)13-14-12(18-15-13)10-8-6-5-7-9-11(10)17/h10H,3-9H2,1-2H3
InChIKeyWMODULATURYQGQ-UHFFFAOYSA-N
XLogP2.53
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63344281
2-[3-(2,4-dimethylpentan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 114282134
2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116780274
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116732527
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116732745
N,N-diethyl-5-piperidin-2-yl-1,2,4-oxadiazol-3-amine
CID 116806371
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 65141405
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116732734
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 103346896
N,N-diethyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-amine
CID 104900916
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 113299892
2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63345144

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 116808740) is 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is CCN(CC)c1noc(C2CCCCCC2=O)n1.
What is the InChIKey of 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is WMODULATURYQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-16(4-2)13-14-12(18-15-13)10-8-6-5-7-9-11(10)17/h10H,3-9H2,1-2H3.
What are the key properties of 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 251.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 116808740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).