5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

C16H23BrN2O2 — CID 75512046

IUPAC5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
SMILESCOCCc1noc(CC23CC4CC(CC(Br)(C4)C2)C3)n1
InChIInChI=1S/C16H23BrN2O2/c1-20-3-2-13-18-14(21-19-13)9-15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,2-10H2,1H3
InChIKeyRNHNADWBSPOKEE-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.53
Rot. Bonds5

About 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole (PubChem CID 75512046) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
PubChem CID75512046
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
SMILESCOCCc1noc(CC23CC4CC(CC(Br)(C4)C2)C3)n1
InChIInChI=1S/C16H23BrN2O2/c1-20-3-2-13-18-14(21-19-13)9-15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,2-10H2,1H3
InChIKeyRNHNADWBSPOKEE-UHFFFAOYSA-N
XLogP3.53
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 79987157
1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 61412293
5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole
CID 112571971
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 61412753
5-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpentan-1-amine
CID 175525723
2-(1-adamantyl)-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 46984957
5-(3-chloropropyl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 61412908
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 91837128
5-bromo-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 115079641
3-(2-methoxyethyl)-5-[(3-pyridin-4-ylazetidin-1-yl)methyl]-1,2,4-oxadiazole
CID 56880364
1-methoxy-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63350060
1-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine
CID 102926870

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole (CID 75512046) is 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole is COCCc1noc(CC23CC4CC(CC(Br)(C4)C2)C3)n1.
What is the InChIKey of 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole?
The InChIKey is RNHNADWBSPOKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-20-3-2-13-18-14(21-19-13)9-15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,2-10H2,1H3.
What are the key properties of 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole?
5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole has a molecular weight of 355.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-1-adamantyl)methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 75512046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).