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

C12H23N3O2S — CID 65141052

IUPAC1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
SMILESCCC(C)SCc1noc(CC(COC)NC)n1
InChIInChI=1S/C12H23N3O2S/c1-5-9(2)18-8-11-14-12(17-15-11)6-10(13-3)7-16-4/h9-10,13H,5-8H2,1-4H3
InChIKeyJAPXKLZGAKPKRQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.88
Rot. Bonds9

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

1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine (PubChem CID 65141052) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
PubChem CID65141052
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
SMILESCCC(C)SCc1noc(CC(COC)NC)n1
InChIInChI=1S/C12H23N3O2S/c1-5-9(2)18-8-11-14-12(17-15-11)6-10(13-3)7-16-4/h9-10,13H,5-8H2,1-4H3
InChIKeyJAPXKLZGAKPKRQ-UHFFFAOYSA-N
XLogP1.88
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methoxy-N-methylpropan-2-amine
CID 63347822
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 65140997
1-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-3-methoxy-N-methylpropan-2-amine
CID 63717261
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 65141561
1-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
CID 63352437
1-methoxy-N-methyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347046
1-methoxy-N-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63350699
1-methoxy-N-methyl-3-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347758
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65137052
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65141558

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine?
The IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine (CID 65141052) is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine.
What is the SMILES notation for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine?
The canonical SMILES for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine is CCC(C)SCc1noc(CC(COC)NC)n1.
What is the InChIKey of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine?
The InChIKey is JAPXKLZGAKPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-5-9(2)18-8-11-14-12(17-15-11)6-10(13-3)7-16-4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine?
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine has a molecular weight of 273.40 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine is sourced from PubChem (CID 65141052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).