1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol

C14H25N3O2 — CID 116809007

IUPAC1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)Cc1nc(N2CCCCCC2)no1
InChIInChI=1S/C14H25N3O2/c1-14(2,3)11(18)10-12-15-13(16-19-12)17-8-6-4-5-7-9-17/h11,18H,4-10H2,1-3H3
InChIKeyDXXGWIOZINJVSP-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.40
Rot. Bonds3

About 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol

1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol (PubChem CID 116809007) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
PubChem CID116809007
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)Cc1nc(N2CCCCCC2)no1
InChIInChI=1S/C14H25N3O2/c1-14(2,3)11(18)10-12-15-13(16-19-12)17-8-6-4-5-7-9-17/h11,18H,4-10H2,1-3H3
InChIKeyDXXGWIOZINJVSP-UHFFFAOYSA-N
XLogP2.40
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116808915
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116808997
1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116808912
3-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 116807044
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 116809357
N-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 116809152
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106527519
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83618709
2-methoxy-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 103157980
acetamide;[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151189
1-cyclopentyl-N-methyl-2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 116809115
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 116809352

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol (CID 116809007) is 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)Cc1nc(N2CCCCCC2)no1.
What is the InChIKey of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is DXXGWIOZINJVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-14(2,3)11(18)10-12-15-13(16-19-12)17-8-6-4-5-7-9-17/h11,18H,4-10H2,1-3H3.
What are the key properties of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 267.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 116809007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).