[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine

C13H20N6O — CID 116808077

IUPAC[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc(C(N)c2nc(N3CCCCCC3)no2)cn1
InChIInChI=1S/C13H20N6O/c1-18-9-10(8-15-18)11(14)12-16-13(17-20-12)19-6-4-2-3-5-7-19/h8-9,11H,2-7,14H2,1H3
InChIKeyXYKBIPWDDHQRTE-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.23
Rot. Bonds3

About [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine

[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine (PubChem CID 116808077) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
PubChem CID116808077
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc(C(N)c2nc(N3CCCCCC3)no2)cn1
InChIInChI=1S/C13H20N6O/c1-18-9-10(8-15-18)11(14)12-16-13(17-20-12)19-6-4-2-3-5-7-19/h8-9,11H,2-7,14H2,1H3
InChIKeyXYKBIPWDDHQRTE-UHFFFAOYSA-N
XLogP1.23
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 116807952
2-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 116807285
(R)-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898845
(S)-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898844
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104915584
3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-amine
CID 116809180
[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 112754191
(1-methylpyrazol-4-yl)-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 113279657
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 107565626
[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288859
[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 116704110
1-amino-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116806822

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine (CID 116808077) is [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine is Cn1cc(C(N)c2nc(N3CCCCCC3)no2)cn1.
What is the InChIKey of [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is XYKBIPWDDHQRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-18-9-10(8-15-18)11(14)12-16-13(17-20-12)19-6-4-2-3-5-7-19/h8-9,11H,2-7,14H2,1H3.
What are the key properties of [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 276.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 116808077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).