1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C12H21N3O3S — CID 116742099

IUPAC1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCOC1(c2noc(C(N)CCSC)n2)CCOCC1
InChIInChI=1S/C12H21N3O3S/c1-16-12(4-6-17-7-5-12)11-14-10(18-15-11)9(13)3-8-19-2/h9H,3-8,13H2,1-2H3
InChIKeyNYFABKHHAWBXMF-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.47
Rot. Bonds6

About 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 116742099) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID116742099
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCOC1(c2noc(C(N)CCSC)n2)CCOCC1
InChIInChI=1S/C12H21N3O3S/c1-16-12(4-6-17-7-5-12)11-14-10(18-15-11)9(13)3-8-19-2/h9H,3-8,13H2,1-2H3
InChIKeyNYFABKHHAWBXMF-UHFFFAOYSA-N
XLogP1.47
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909661
(1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909658
1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 116742107
(1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909650
(1R)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915552
(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899927
(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901861
(1R)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565597
5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
CID 116740050
3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-amine
CID 116742083
(1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909434
1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 114918176

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 116742099) is 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is COC1(c2noc(C(N)CCSC)n2)CCOCC1.
What is the InChIKey of 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is NYFABKHHAWBXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-16-12(4-6-17-7-5-12)11-14-10(18-15-11)9(13)3-8-19-2/h9H,3-8,13H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 116742099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).