6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine

C14H27N3OS — CID 65285104

IUPAC6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
SMILESCCC(C)SCc1noc(C(C)CCCC(C)N)n1
InChIInChI=1S/C14H27N3OS/c1-5-12(4)19-9-13-16-14(18-17-13)10(2)7-6-8-11(3)15/h10-12H,5-9,15H2,1-4H3
InChIKeyFYYBRJHCGYRINA-UHFFFAOYSA-N
MW285.46 g/mol
LogP3.72
Rot. Bonds9

About 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine

6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine (PubChem CID 65285104) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine.

Molecular Properties

Compound Name6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
PubChem CID65285104
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
SMILESCCC(C)SCc1noc(C(C)CCCC(C)N)n1
InChIInChI=1S/C14H27N3OS/c1-5-12(4)19-9-13-16-14(18-17-13)10(2)7-6-8-11(3)15/h10-12H,5-9,15H2,1-4H3
InChIKeyFYYBRJHCGYRINA-UHFFFAOYSA-N
XLogP3.72
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-propyl-1,2,4-oxadiazol-5-yl)heptan-2-amine
CID 65285729
6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65285003
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65141616
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 65137477
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685872
3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539896
6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 116701890
6-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65285400
(1S)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881157
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
(1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894667
(1R)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904166

Frequently Asked Questions

What is the IUPAC name of 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The IUPAC name of 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine (CID 65285104) is 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine.
What is the SMILES notation for 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The canonical SMILES for 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine is CCC(C)SCc1noc(C(C)CCCC(C)N)n1.
What is the InChIKey of 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The InChIKey is FYYBRJHCGYRINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-5-12(4)19-9-13-16-14(18-17-13)10(2)7-6-8-11(3)15/h10-12H,5-9,15H2,1-4H3.
What are the key properties of 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine has a molecular weight of 285.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine is sourced from PubChem (CID 65285104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).