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

C13H17N3O3S — CID 62138508

IUPACN-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C13H17N3O3S/c1-9(2)14-8-12-15-16-13(19-12)10-4-6-11(7-5-10)20(3,17)18/h4-7,9,14H,8H2,1-3H3
InChIKeyUCTGYKHOMJBIMB-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.64
Rot. Bonds5

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

N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 62138508) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID62138508
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C13H17N3O3S/c1-9(2)14-8-12-15-16-13(19-12)10-4-6-11(7-5-10)20(3,17)18/h4-7,9,14H,8H2,1-3H3
InChIKeyUCTGYKHOMJBIMB-UHFFFAOYSA-N
XLogP1.64
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 62138508) is N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is UCTGYKHOMJBIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(2)14-8-12-15-16-13(19-12)10-4-6-11(7-5-10)20(3,17)18/h4-7,9,14H,8H2,1-3H3.
What are the key properties of N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 295.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62138508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).