5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane

C12H20IN3O — CID 165104498

IUPAC5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane
SMILESCC1(c2noc(C3CC3)n2)CCNCC1.CI
InChIInChI=1S/C11H17N3O.CH3I/c1-11(4-6-12-7-5-11)10-13-9(15-14-10)8-2-3-8;1-2/h8,12H,2-7H2,1H3;1H3
InChIKeyYXAFEOZZHLMCGW-UHFFFAOYSA-N
MW349.22 g/mol
LogP2.64
Rot. Bonds2

About 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane

5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane (PubChem CID 165104498) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane.

Molecular Properties

Compound Name5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane
PubChem CID165104498
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane
SMILESCC1(c2noc(C3CC3)n2)CCNCC1.CI
InChIInChI=1S/C11H17N3O.CH3I/c1-11(4-6-12-7-5-11)10-13-9(15-14-10)8-2-3-8;1-2/h8,12H,2-7H2,1H3;1H3
InChIKeyYXAFEOZZHLMCGW-UHFFFAOYSA-N
XLogP2.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 156745989
5-(2,2-dimethylcyclopropyl)-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 166141411
3-(1-methylcyclobutyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 115032883
3-(1-methylcyclopentyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 115041080
5-cyclopropyl-3-(3-fluoropyrrolidin-3-yl)-1,2,4-oxadiazole
CID 171326301
5-[(1S,2S)-2-methyl-2-phenylcyclopropyl]-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 167027018
3-(3-methyloxolan-3-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115033888
1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropan-1-amine;hydrochloride
CID 67390539
3-(1-ethoxycyclopentyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 116741504
3-(2-methylpiperidin-2-yl)-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 172908952
3-cyclooctyl-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 80601729
3-(1-methoxy-3-methylcyclohexyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 116742790

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane?
The IUPAC name of 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane (CID 165104498) is 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane.
What is the SMILES notation for 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane?
The canonical SMILES for 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane is CC1(c2noc(C3CC3)n2)CCNCC1.CI.
What is the InChIKey of 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane?
The InChIKey is YXAFEOZZHLMCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.CH3I/c1-11(4-6-12-7-5-11)10-13-9(15-14-10)8-2-3-8;1-2/h8,12H,2-7H2,1H3;1H3.
What are the key properties of 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane?
5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane has a molecular weight of 349.22 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole;iodomethane is sourced from PubChem (CID 165104498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).