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

C12H23N3OS — CID 65137477

IUPAC1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCCC(C)SCc1noc(C(N)C(C)(C)C)n1
InChIInChI=1S/C12H23N3OS/c1-6-8(2)17-7-9-14-11(16-15-9)10(13)12(3,4)5/h8,10H,6-7,13H2,1-5H3
InChIKeyFKPXZJVCLJVYRE-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.15
Rot. Bonds5

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

1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (PubChem CID 65137477) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
PubChem CID65137477
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCCC(C)SCc1noc(C(N)C(C)(C)C)n1
InChIInChI=1S/C12H23N3OS/c1-6-8(2)17-7-9-14-11(16-15-9)10(13)12(3,4)5/h8,10H,6-7,13H2,1-5H3
InChIKeyFKPXZJVCLJVYRE-UHFFFAOYSA-N
XLogP3.15
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65141616
(1R)-2,2-dimethyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94552169
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65285104
(1R)-2,2-dimethyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 93258995
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
(1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104899383
(1S)-1-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899660
3-(butan-2-ylsulfanylmethyl)-N-ethyl-1,2,4-oxadiazol-5-amine
CID 65141760
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65133449
(1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894667
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 65140997
(1S)-2,2-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104899376

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (CID 65137477) is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is CCC(C)SCc1noc(C(N)C(C)(C)C)n1.
What is the InChIKey of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is FKPXZJVCLJVYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-6-8(2)17-7-9-14-11(16-15-9)10(13)12(3,4)5/h8,10H,6-7,13H2,1-5H3.
What are the key properties of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 65137477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).