5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole

C14H21N3O — CID 139022855

IUPAC5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESC=C1CC2CCC(C1)N2Cc1nc(C(C)C)no1
InChIInChI=1S/C14H21N3O/c1-9(2)14-15-13(18-16-14)8-17-11-4-5-12(17)7-10(3)6-11/h9,11-12H,3-8H2,1-2H3
InChIKeyWEJUMLGSNLPIDZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.88
Rot. Bonds3

About 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 139022855) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID139022855
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESC=C1CC2CCC(C1)N2Cc1nc(C(C)C)no1
InChIInChI=1S/C14H21N3O/c1-9(2)14-15-13(18-16-14)8-17-11-4-5-12(17)7-10(3)6-11/h9,11-12H,3-8H2,1-2H3
InChIKeyWEJUMLGSNLPIDZ-UHFFFAOYSA-N
XLogP2.88
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 60719354
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 43556709
5-[[4-(difluoromethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 166603058
5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3-methyl-1,2,4-oxadiazole
CID 126856950
[(3R)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 129367833
5-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 66202752
5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 172901736
3-methyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 79867470
5-cyclopropyl-3-[(2R)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95780252
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanol
CID 25219499
N-methyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 24649063
1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 72896131

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 139022855) is 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole is C=C1CC2CCC(C1)N2Cc1nc(C(C)C)no1.
What is the InChIKey of 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is WEJUMLGSNLPIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-9(2)14-15-13(18-16-14)8-17-11-4-5-12(17)7-10(3)6-11/h9,11-12H,3-8H2,1-2H3.
What are the key properties of 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 247.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 139022855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).