1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C15H20N4O — CID 62553229

IUPAC1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1(c2nc(Cc3ccncc3)no2)CCCCCC1
InChIInChI=1S/C15H20N4O/c16-15(7-3-1-2-4-8-15)14-18-13(19-20-14)11-12-5-9-17-10-6-12/h5-6,9-10H,1-4,7-8,11,16H2
InChIKeyWQJRUVXTFDGVDQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.56
Rot. Bonds3

About 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 62553229) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID62553229
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1(c2nc(Cc3ccncc3)no2)CCCCCC1
InChIInChI=1S/C15H20N4O/c16-15(7-3-1-2-4-8-15)14-18-13(19-20-14)11-12-5-9-17-10-6-12/h5-6,9-10H,1-4,7-8,11,16H2
InChIKeyWQJRUVXTFDGVDQ-UHFFFAOYSA-N
XLogP2.56
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 62553229) is 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is NC1(c2nc(Cc3ccncc3)no2)CCCCCC1.
What is the InChIKey of 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is WQJRUVXTFDGVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c16-15(7-3-1-2-4-8-15)14-18-13(19-20-14)11-12-5-9-17-10-6-12/h5-6,9-10H,1-4,7-8,11,16H2.
What are the key properties of 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 272.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 62553229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).