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

C12H23N3O2S — CID 104909639

IUPAC(1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCCC(CC)(OC)c1noc([C@H](N)CCSC)n1
InChIInChI=1S/C12H23N3O2S/c1-5-12(6-2,16-3)11-14-10(17-15-11)9(13)7-8-18-4/h9H,5-8,13H2,1-4H3/t9-/m1/s1
InChIKeyKZGJOXKOHDLBDB-SECBINFHSA-N
MW273.40 g/mol
LogP2.48
Rot. Bonds8

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

(1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 104909639) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID104909639
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name(1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCCC(CC)(OC)c1noc([C@H](N)CCSC)n1
InChIInChI=1S/C12H23N3O2S/c1-5-12(6-2,16-3)11-14-10(17-15-11)9(13)7-8-18-4/h9H,5-8,13H2,1-4H3/t9-/m1/s1
InChIKeyKZGJOXKOHDLBDB-SECBINFHSA-N
XLogP2.48
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 104909639) is (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CCC(CC)(OC)c1noc([C@H](N)CCSC)n1.
What is the InChIKey of (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is KZGJOXKOHDLBDB-SECBINFHSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-5-12(6-2,16-3)11-14-10(17-15-11)9(13)7-8-18-4/h9H,5-8,13H2,1-4H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
(1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 273.40 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 104909639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).