[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine

C13H17N3O2S — CID 115440137

IUPAC[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESNCC1(c2nc(Cc3cccs3)no2)CCOCC1
InChIInChI=1S/C13H17N3O2S/c14-9-13(3-5-17-6-4-13)12-15-11(16-18-12)8-10-2-1-7-19-10/h1-2,7H,3-6,8-9,14H2
InChIKeyXENCDINSROWOQY-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.73
Rot. Bonds4

About [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine

[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (PubChem CID 115440137) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
PubChem CID115440137
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESNCC1(c2nc(Cc3cccs3)no2)CCOCC1
InChIInChI=1S/C13H17N3O2S/c14-9-13(3-5-17-6-4-13)12-15-11(16-18-12)8-10-2-1-7-19-10/h1-2,7H,3-6,8-9,14H2
InChIKeyXENCDINSROWOQY-UHFFFAOYSA-N
XLogP1.73
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (CID 115440137) is [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is NCC1(c2nc(Cc3cccs3)no2)CCOCC1.
What is the InChIKey of [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The InChIKey is XENCDINSROWOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-9-13(3-5-17-6-4-13)12-15-11(16-18-12)8-10-2-1-7-19-10/h1-2,7H,3-6,8-9,14H2.
What are the key properties of [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine has a molecular weight of 279.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is sourced from PubChem (CID 115440137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).