[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine

C14H23N3O2S2 — CID 103344447

IUPAC[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESCC1SCC(c2noc(C3(CN)CCOCC3)n2)SC1C
InChIInChI=1S/C14H23N3O2S2/c1-9-10(2)21-11(7-20-9)12-16-13(19-17-12)14(8-15)3-5-18-6-4-14/h9-11H,3-8,15H2,1-2H3
InChIKeyMZPUNKCECQQHSF-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.37
Rot. Bonds3

About [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine

[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (PubChem CID 103344447) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
PubChem CID103344447
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESCC1SCC(c2noc(C3(CN)CCOCC3)n2)SC1C
InChIInChI=1S/C14H23N3O2S2/c1-9-10(2)21-11(7-20-9)12-16-13(19-17-12)14(8-15)3-5-18-6-4-14/h9-11H,3-8,15H2,1-2H3
InChIKeyMZPUNKCECQQHSF-UHFFFAOYSA-N
XLogP2.37
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (CID 103344447) is [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is CC1SCC(c2noc(C3(CN)CCOCC3)n2)SC1C.
What is the InChIKey of [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The InChIKey is MZPUNKCECQQHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-9-10(2)21-11(7-20-9)12-16-13(19-17-12)14(8-15)3-5-18-6-4-14/h9-11H,3-8,15H2,1-2H3.
What are the key properties of [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine has a molecular weight of 329.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is sourced from PubChem (CID 103344447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).