2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol

C15H27N3O2 — CID 126805664

IUPAC2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol
SMILESCC(C)(C)c1noc(CN2CCCCCC2CCO)n1
InChIInChI=1S/C15H27N3O2/c1-15(2,3)14-16-13(20-17-14)11-18-9-6-4-5-7-12(18)8-10-19/h12,19H,4-11H2,1-3H3
InChIKeyCWCZHQGWHFQUBD-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.49
Rot. Bonds4

About 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol

2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol (PubChem CID 126805664) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol
PubChem CID126805664
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol
SMILESCC(C)(C)c1noc(CN2CCCCCC2CCO)n1
InChIInChI=1S/C15H27N3O2/c1-15(2,3)14-16-13(20-17-14)11-18-9-6-4-5-7-12(18)8-10-19/h12,19H,4-11H2,1-3H3
InChIKeyCWCZHQGWHFQUBD-UHFFFAOYSA-N
XLogP2.49
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 94181815
2-[1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]ethanol
CID 62021392
2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]ethanol
CID 62020461
[(2S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]methanol
CID 94145485
2-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl]ethanol
CID 62020463
2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol
CID 164632225
2-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl]ethanol
CID 121173951
2-methyl-N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 63848029
azepan-1-yl-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 56825800
3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467458
2-[(2S)-1-ethylpiperidin-2-yl]ethanol
CID 26365884
N-[2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 47280772

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol?
The IUPAC name of 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol (CID 126805664) is 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol?
The canonical SMILES for 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol is CC(C)(C)c1noc(CN2CCCCCC2CCO)n1.
What is the InChIKey of 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol?
The InChIKey is CWCZHQGWHFQUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-15(2,3)14-16-13(20-17-14)11-18-9-6-4-5-7-12(18)8-10-19/h12,19H,4-11H2,1-3H3.
What are the key properties of 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol?
2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol has a molecular weight of 281.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol is sourced from PubChem (CID 126805664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).