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

C12H23N3OS — CID 65141616

IUPAC2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(C)SCc1noc(C(C)C(N)CC)n1
InChIInChI=1S/C12H23N3OS/c1-5-8(3)17-7-11-14-12(16-15-11)9(4)10(13)6-2/h8-10H,5-7,13H2,1-4H3
InChIKeyMJGKEVFDOYKYFT-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.94
Rot. Bonds7

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

2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 65141616) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound Name2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID65141616
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(C)SCc1noc(C(C)C(N)CC)n1
InChIInChI=1S/C12H23N3OS/c1-5-8(3)17-7-11-14-12(16-15-11)9(4)10(13)6-2/h8-10H,5-7,13H2,1-4H3
InChIKeyMJGKEVFDOYKYFT-UHFFFAOYSA-N
XLogP2.94
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 65137477
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65285104
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 66144794
(1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894667
(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]ethanone
CID 65141201
3-(butan-2-ylsulfanylmethyl)-N-ethyl-1,2,4-oxadiazol-5-amine
CID 65141760
(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915753
(1R)-2-methyl-1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901635
(1R)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904166
(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 65141616) is 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCC(C)SCc1noc(C(C)C(N)CC)n1.
What is the InChIKey of 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is MJGKEVFDOYKYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-5-8(3)17-7-11-14-12(16-15-11)9(4)10(13)6-2/h8-10H,5-7,13H2,1-4H3.
What are the key properties of 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 257.40 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 65141616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).