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

C13H17N3O2S — CID 115440192

IUPAC[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESCc1cscc1-c1noc(C2(CN)CCOCC2)n1
InChIInChI=1S/C13H17N3O2S/c1-9-6-19-7-10(9)11-15-12(18-16-11)13(8-14)2-4-17-5-3-13/h6-7H,2-5,8,14H2,1H3
InChIKeyUVKXPOYNVGJONV-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.11
Rot. Bonds3

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

[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (PubChem CID 115440192) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
PubChem CID115440192
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESCc1cscc1-c1noc(C2(CN)CCOCC2)n1
InChIInChI=1S/C13H17N3O2S/c1-9-6-19-7-10(9)11-15-12(18-16-11)13(8-14)2-4-17-5-3-13/h6-7H,2-5,8,14H2,1H3
InChIKeyUVKXPOYNVGJONV-UHFFFAOYSA-N
XLogP2.11
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (CID 115440192) is [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is Cc1cscc1-c1noc(C2(CN)CCOCC2)n1.
What is the InChIKey of [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The InChIKey is UVKXPOYNVGJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-6-19-7-10(9)11-15-12(18-16-11)13(8-14)2-4-17-5-3-13/h6-7H,2-5,8,14H2,1H3.
What are the key properties of [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine has a molecular weight of 279.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is sourced from PubChem (CID 115440192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).