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

C13H25N3OS — CID 65137887

IUPAC1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1nc(CSC(C)(C)C)no1
InChIInChI=1S/C13H25N3OS/c1-6-7-14-10(2)8-12-15-11(16-17-12)9-18-13(3,4)5/h10,14H,6-9H2,1-5H3
InChIKeyOKLDDGORULJCRZ-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.03
Rot. Bonds7

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

1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine (PubChem CID 65137887) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
PubChem CID65137887
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1nc(CSC(C)(C)C)no1
InChIInChI=1S/C13H25N3OS/c1-6-7-14-10(2)8-12-15-11(16-17-12)9-18-13(3,4)5/h10,14H,6-9H2,1-5H3
InChIKeyOKLDDGORULJCRZ-UHFFFAOYSA-N
XLogP3.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 63352426
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 65138207
3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65136985
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65137889
N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103476838
N-[2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 65133677
[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65137668
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65133793
1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
CID 79086274
N-propyl-1-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348226
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63348218
3,3-dimethyl-N-propyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350459

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine?
The IUPAC name of 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine (CID 65137887) is 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine.
What is the SMILES notation for 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine?
The canonical SMILES for 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine is CCCNC(C)Cc1nc(CSC(C)(C)C)no1.
What is the InChIKey of 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine?
The InChIKey is OKLDDGORULJCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-6-7-14-10(2)8-12-15-11(16-17-12)9-18-13(3,4)5/h10,14H,6-9H2,1-5H3.
What are the key properties of 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine?
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine has a molecular weight of 271.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine is sourced from PubChem (CID 65137887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).