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

C14H27N3OS — CID 65285003

IUPAC6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
SMILESCC(N)CCCC(C)c1nc(CSC(C)(C)C)no1
InChIInChI=1S/C14H27N3OS/c1-10(7-6-8-11(2)15)13-16-12(17-18-13)9-19-14(3,4)5/h10-11H,6-9,15H2,1-5H3
InChIKeyBUADOFCGXCUPAZ-UHFFFAOYSA-N
MW285.46 g/mol
LogP3.72
Rot. Bonds7

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

6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine (PubChem CID 65285003) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine.

Molecular Properties

Compound Name6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
PubChem CID65285003
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
SMILESCC(N)CCCC(C)c1nc(CSC(C)(C)C)no1
InChIInChI=1S/C14H27N3OS/c1-10(7-6-8-11(2)15)13-16-12(17-18-13)9-19-14(3,4)5/h10-11H,6-9,15H2,1-5H3
InChIKeyBUADOFCGXCUPAZ-UHFFFAOYSA-N
XLogP3.72
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The IUPAC name of 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine (CID 65285003) is 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine.
What is the SMILES notation for 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The canonical SMILES for 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine is CC(N)CCCC(C)c1nc(CSC(C)(C)C)no1.
What is the InChIKey of 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The InChIKey is BUADOFCGXCUPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-10(7-6-8-11(2)15)13-16-12(17-18-13)9-19-14(3,4)5/h10-11H,6-9,15H2,1-5H3.
What are the key properties of 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine has a molecular weight of 285.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine is sourced from PubChem (CID 65285003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).