[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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Related Compounds

[1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]methanamine
CID 115450888
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine;hydrochloride
CID 119947992
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 62503204
[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440194
[1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptyl]methanamine
CID 115444540
5-(3-propan-2-ylpyrrolidin-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 106983380
[1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine;hydrochloride
CID 119947677
[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440192
[1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433724
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 115436481
[1-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopropyl]methanamine
CID 115450843
2-[5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120955587

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).