3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

C17H29N3O — CID 65401812

IUPAC3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)C1CCC(c2noc(CC3CCCN3)n2)CC1
InChIInChI=1S/C17H29N3O/c1-17(2,3)13-8-6-12(7-9-13)16-19-15(21-20-16)11-14-5-4-10-18-14/h12-14,18H,4-11H2,1-3H3
InChIKeyFMIGOIJFNBNSCD-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.68
Rot. Bonds3

About 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 65401812) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID65401812
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)C1CCC(c2noc(CC3CCCN3)n2)CC1
InChIInChI=1S/C17H29N3O/c1-17(2,3)13-8-6-12(7-9-13)16-19-15(21-20-16)11-14-5-4-10-18-14/h12-14,18H,4-11H2,1-3H3
InChIKeyFMIGOIJFNBNSCD-UHFFFAOYSA-N
XLogP3.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371735
3-cycloheptyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 65389898
3-cyclopropyl-5-(2-piperidin-2-ylethyl)-1,2,4-oxadiazole
CID 62216208
1-[[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79841806
3-(4-tert-butylcyclohexyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 65402223
5-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82007711
3-propyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371732
N-ethyl-N-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazol-3-amine
CID 116808442
4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65412635
1-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 65415674
3-(4-methylcyclohexyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62690301
3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 116807868

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (CID 65401812) is 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is CC(C)(C)C1CCC(c2noc(CC3CCCN3)n2)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is FMIGOIJFNBNSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-17(2,3)13-8-6-12(7-9-13)16-19-15(21-20-16)11-14-5-4-10-18-14/h12-14,18H,4-11H2,1-3H3.
What are the key properties of 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 291.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65401812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).