3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C13H21N3O — CID 104900508

IUPAC3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCC1CCCC(c2noc([C@@H]3CCCN3)n2)C1
InChIInChI=1S/C13H21N3O/c1-9-4-2-5-10(8-9)12-15-13(17-16-12)11-6-3-7-14-11/h9-11,14H,2-8H2,1H3/t9?,10?,11-/m0/s1
InChIKeyWJOXTXJUGLTWMS-ILDUYXDCSA-N
MW235.33 g/mol
LogP2.79
Rot. Bonds2

About 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104900508) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID104900508
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCC1CCCC(c2noc([C@@H]3CCCN3)n2)C1
InChIInChI=1S/C13H21N3O/c1-9-4-2-5-10(8-9)12-15-13(17-16-12)11-6-3-7-14-11/h9-11,14H,2-8H2,1H3/t9?,10?,11-/m0/s1
InChIKeyWJOXTXJUGLTWMS-ILDUYXDCSA-N
XLogP2.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93357418
3-cyclobutyl-5-piperidin-2-yl-1,2,4-oxadiazole
CID 64982229
3-(2-methylcyclopropyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900655
3-cyclobutyl-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 69188046
3-(2-methylcyclopropyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915001
3-(3-methylcyclopentyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911889
3-(oxolan-3-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103832673
5-(azepan-2-yl)-3-(3-ethylcyclopentyl)-1,2,4-oxadiazole
CID 65413684
5-cyclodecyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 123446995
3-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)thiolane 1,1-dioxide
CID 115335815
5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
CID 65424042
3-(3-ethylcyclohexyl)-5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107070952

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 104900508) is 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is CC1CCCC(c2noc([C@@H]3CCCN3)n2)C1.
What is the InChIKey of 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is WJOXTXJUGLTWMS-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9-4-2-5-10(8-9)12-15-13(17-16-12)11-6-3-7-14-11/h9-11,14H,2-8H2,1H3/t9?,10?,11-/m0/s1.
What are the key properties of 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 235.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104900508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).