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

C15H19N3O2S — CID 106847445

IUPAC[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESCSc1ccc(-c2noc(C3(CN)CCOCC3)n2)cc1
InChIInChI=1S/C15H19N3O2S/c1-21-12-4-2-11(3-5-12)13-17-14(20-18-13)15(10-16)6-8-19-9-7-15/h2-5H,6-10,16H2,1H3
InChIKeyARLQCWWALKMZTA-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.47
Rot. Bonds4

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

[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (PubChem CID 106847445) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
PubChem CID106847445
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
SMILESCSc1ccc(-c2noc(C3(CN)CCOCC3)n2)cc1
InChIInChI=1S/C15H19N3O2S/c1-21-12-4-2-11(3-5-12)13-17-14(20-18-13)15(10-16)6-8-19-9-7-15/h2-5H,6-10,16H2,1H3
InChIKeyARLQCWWALKMZTA-UHFFFAOYSA-N
XLogP2.47
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440111
[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
CID 120955603
[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)oxan-4-yl]methanamine
CID 115440117
[4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440150
[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440192
[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]methanamine
CID 115436480
[4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
CID 120955770
[4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 82732096
[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 115436512
3-methyl-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 106847195
[4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
CID 120955818
[1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 107501925

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine (CID 106847445) is [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is CSc1ccc(-c2noc(C3(CN)CCOCC3)n2)cc1.
What is the InChIKey of [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
The InChIKey is ARLQCWWALKMZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-21-12-4-2-11(3-5-12)13-17-14(20-18-13)15(10-16)6-8-19-9-7-15/h2-5H,6-10,16H2,1H3.
What are the key properties of [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine?
[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine has a molecular weight of 305.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine is sourced from PubChem (CID 106847445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).