5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole

C17H29N3O — CID 65424042

IUPAC5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
SMILESCC(C)C1CCC(c2noc(C3CCCCCN3)n2)CC1
InChIInChI=1S/C17H29N3O/c1-12(2)13-7-9-14(10-8-13)16-19-17(21-20-16)15-6-4-3-5-11-18-15/h12-15,18H,3-11H2,1-2H3
InChIKeyYYJSCXLZMKKEPX-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.20
Rot. Bonds3

About 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole

5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole (PubChem CID 65424042) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
PubChem CID65424042
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
SMILESCC(C)C1CCC(c2noc(C3CCCCCN3)n2)CC1
InChIInChI=1S/C17H29N3O/c1-12(2)13-7-9-14(10-8-13)16-19-17(21-20-16)15-6-4-3-5-11-18-15/h12-15,18H,3-11H2,1-2H3
InChIKeyYYJSCXLZMKKEPX-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-5-piperidin-2-yl-1,2,4-oxadiazole
CID 64982229
3-cyclobutyl-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 69188046
3-cyclopentyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93357418
5-(azocan-2-yl)-3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
CID 114239832
5-(azepan-2-yl)-3-(3-ethylcyclopentyl)-1,2,4-oxadiazole
CID 65413684
3-(2-methylcyclopropyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915001
5-piperidin-2-yl-3-(1-propan-2-ylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 115080796
5-cyclodecyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 123446995
3-(3-methylcyclohexyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900508
3-(2-methylcyclopropyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900655
3-(oxolan-3-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103832673
3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914882

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole (CID 65424042) is 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole is CC(C)C1CCC(c2noc(C3CCCCCN3)n2)CC1.
What is the InChIKey of 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole?
The InChIKey is YYJSCXLZMKKEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-12(2)13-7-9-14(10-8-13)16-19-17(21-20-16)15-6-4-3-5-11-18-15/h12-15,18H,3-11H2,1-2H3.
What are the key properties of 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole?
5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole has a molecular weight of 291.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65424042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).