3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one

C16H25N3O2 — CID 129344872

IUPAC3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one
SMILESCC(C)(CC(=O)N1CCCCC[C@H]1c1ncon1)C1CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,12-7-8-12)10-14(20)19-9-5-3-4-6-13(19)15-17-11-21-18-15/h11-13H,3-10H2,1-2H3/t13-/m0/s1
InChIKeyQTBUGKGVHSEXSS-ZDUSSCGKSA-N
MW291.39 g/mol
LogP3.34
Rot. Bonds4

About 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one

3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one (PubChem CID 129344872) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one
PubChem CID129344872
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one
SMILESCC(C)(CC(=O)N1CCCCC[C@H]1c1ncon1)C1CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,12-7-8-12)10-14(20)19-9-5-3-4-6-13(19)15-17-11-21-18-15/h11-13H,3-10H2,1-2H3/t13-/m0/s1
InChIKeyQTBUGKGVHSEXSS-ZDUSSCGKSA-N
XLogP3.34
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 166211162
2-(1-methylcyclohexyl)-1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 127649525
N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99828512
2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 136534988
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99778689
(2S)-2-(5-tert-butyltetrazol-1-yl)-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]propan-1-one
CID 125138327
[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 125142071
(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124617199
[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 167948922
1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(3-propoxyphenyl)ethanone
CID 126770521
[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806178

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one?
The IUPAC name of 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one (CID 129344872) is 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one is CC(C)(CC(=O)N1CCCCC[C@H]1c1ncon1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one?
The InChIKey is QTBUGKGVHSEXSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,12-7-8-12)10-14(20)19-9-5-3-4-6-13(19)15-17-11-21-18-15/h11-13H,3-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one?
3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one has a molecular weight of 291.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 129344872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).