5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

C21H30N4O — CID 120839379

IUPAC5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESc1cc(CN2CCCCC2)cc(-c2noc(CC3CCCNCC3)n2)c1
InChIInChI=1S/C21H30N4O/c1-2-12-25(13-3-1)16-18-6-4-8-19(14-18)21-23-20(26-24-21)15-17-7-5-10-22-11-9-17/h4,6,8,14,17,22H,1-3,5,7,9-13,15-16H2
InChIKeyCCCJRWHPFBNYDV-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.65
Rot. Bonds5

About 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 120839379) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID120839379
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESc1cc(CN2CCCCC2)cc(-c2noc(CC3CCCNCC3)n2)c1
InChIInChI=1S/C21H30N4O/c1-2-12-25(13-3-1)16-18-6-4-8-19(14-18)21-23-20(26-24-21)15-17-7-5-10-22-11-9-17/h4,6,8,14,17,22H,1-3,5,7,9-13,15-16H2
InChIKeyCCCJRWHPFBNYDV-UHFFFAOYSA-N
XLogP3.65
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 120840369
5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120835096
3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120839306
3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
3-[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921243
3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840924
3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120839400
5-(1-cyclohexylbutan-2-yl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 167745043
N-[3-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropanecarboxamide
CID 154862591
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
5-(2-methylpiperidin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839329
4-[[3-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 120840307

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 120839379) is 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is c1cc(CN2CCCCC2)cc(-c2noc(CC3CCCNCC3)n2)c1.
What is the InChIKey of 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CCCJRWHPFBNYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-2-12-25(13-3-1)16-18-6-4-8-19(14-18)21-23-20(26-24-21)15-17-7-5-10-22-11-9-17/h4,6,8,14,17,22H,1-3,5,7,9-13,15-16H2.
What are the key properties of 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 354.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120839379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).