3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole

C13H23N3O2 — CID 97345764

IUPAC3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole
SMILESCC(C)OCCc1nc([C@@H]2CCCCCN2)no1
InChIInChI=1S/C13H23N3O2/c1-10(2)17-9-7-12-15-13(16-18-12)11-6-4-3-5-8-14-11/h10-11,14H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyCWKIITAQHZIERF-NSHDSACASA-N
MW253.35 g/mol
LogP2.24
Rot. Bonds5

About 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole

3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole (PubChem CID 97345764) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole
PubChem CID97345764
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole
SMILESCC(C)OCCc1nc([C@@H]2CCCCCN2)no1
InChIInChI=1S/C13H23N3O2/c1-10(2)17-9-7-12-15-13(16-18-12)11-6-4-3-5-8-14-11/h10-11,14H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyCWKIITAQHZIERF-NSHDSACASA-N
XLogP2.24
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
5-(2-phenoxyethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916955
3-(azepan-2-yl)-5-(ethoxymethyl)-1,2,4-oxadiazole;hydrochloride
CID 75484082
3-piperidin-2-yl-5-(propoxymethyl)-1,2,4-oxadiazole
CID 104879869
N,N-dimethyl-1-(3-piperidin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 63189531
5-[2-(4-methoxyphenyl)ethyl]-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60917370
5-(cyclobutylmethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 104879874
5-nonyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 65427943
5-(cyclopropylmethoxymethyl)-3-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 99727953
3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
CID 55205851
5-pentan-3-yl-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916536
5-methyl-3-piperidin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 54592757

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole (CID 97345764) is 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole is CC(C)OCCc1nc([C@@H]2CCCCCN2)no1.
What is the InChIKey of 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole?
The InChIKey is CWKIITAQHZIERF-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(2)17-9-7-12-15-13(16-18-12)11-6-4-3-5-8-14-11/h10-11,14H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole?
3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole has a molecular weight of 253.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 97345764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).