N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine

C11H19N3OS — CID 81451470

IUPACN-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(C2(C)CCCS2)n1
InChIInChI=1S/C11H19N3OS/c1-8(2)12-7-9-13-10(15-14-9)11(3)5-4-6-16-11/h8,12H,4-7H2,1-3H3
InChIKeyXHKOIWFHAWHMIN-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.31
Rot. Bonds4

About N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine

N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 81451470) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID81451470
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC NameN-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(C2(C)CCCS2)n1
InChIInChI=1S/C11H19N3OS/c1-8(2)12-7-9-13-10(15-14-9)11(3)5-4-6-16-11/h8,12H,4-7H2,1-3H3
InChIKeyXHKOIWFHAWHMIN-UHFFFAOYSA-N
XLogP2.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 81450585
5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 81452050
3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
CID 103096020
5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 81450171
1-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-2-piperidin-1-ylethanamine
CID 104636043
N-[[5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 66478393
1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 107911772
5-(2-methylthiolan-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 81451840
N-methyl-1-[3-[(2S)-2-methylthiolan-2-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 165342382
N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]propan-2-amine
CID 62343969
N-methyl-1-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 106828749
2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637088

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 81451470) is N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is CC(C)NCc1noc(C2(C)CCCS2)n1.
What is the InChIKey of N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is XHKOIWFHAWHMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-8(2)12-7-9-13-10(15-14-9)11(3)5-4-6-16-11/h8,12H,4-7H2,1-3H3.
What are the key properties of N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 241.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 81451470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).