[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone

C17H22N4O2 — CID 75475057

IUPAC[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)c1nc(C2CCCCCN2C(=O)c2cccnc2)no1
InChIInChI=1S/C17H22N4O2/c1-12(2)16-19-15(20-23-16)14-8-4-3-5-10-21(14)17(22)13-7-6-9-18-11-13/h6-7,9,11-12,14H,3-5,8,10H2,1-2H3
InChIKeyBMFWRJNETLYISW-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.35
Rot. Bonds3

About [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone

[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 75475057) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
PubChem CID75475057
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)c1nc(C2CCCCCN2C(=O)c2cccnc2)no1
InChIInChI=1S/C17H22N4O2/c1-12(2)16-19-15(20-23-16)14-8-4-3-5-10-21(14)17(22)13-7-6-9-18-11-13/h6-7,9,11-12,14H,3-5,8,10H2,1-2H3
InChIKeyBMFWRJNETLYISW-UHFFFAOYSA-N
XLogP3.35
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 97345408
[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-2-ylmethanone
CID 97345487
(2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345492
(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345489
[2-(5-methyl-1,2-oxazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 110225920
1H-imidazol-5-yl-[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779553
(6-chloro-5-methyl-3-pyridinyl)-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 154759964
[5-(methoxymethyl)furan-2-yl]-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345500
(3-cyclopropylimidazo[1,5-a]pyridin-1-yl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 164628420
[2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110270750
[2-(2-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 79549270
[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 110225788

Frequently Asked Questions

What is the IUPAC name of [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone (CID 75475057) is [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone is CC(C)c1nc(C2CCCCCN2C(=O)c2cccnc2)no1.
What is the InChIKey of [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is BMFWRJNETLYISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)16-19-15(20-23-16)14-8-4-3-5-10-21(14)17(22)13-7-6-9-18-11-13/h6-7,9,11-12,14H,3-5,8,10H2,1-2H3.
What are the key properties of [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone?
[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 314.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 75475057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).