1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine

C13H18N4O3S — CID 107502076

IUPAC1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
SMILESCc1cc(-c2noc(C(N)CCS(C)(=O)=O)n2)cc(C)n1
InChIInChI=1S/C13H18N4O3S/c1-8-6-10(7-9(2)15-8)12-16-13(20-17-12)11(14)4-5-21(3,18)19/h6-7,11H,4-5,14H2,1-3H3
InChIKeyFICXFANPVYRFEP-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.18
Rot. Bonds5

About 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine

1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine (PubChem CID 107502076) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
PubChem CID107502076
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
SMILESCc1cc(-c2noc(C(N)CCS(C)(=O)=O)n2)cc(C)n1
InChIInChI=1S/C13H18N4O3S/c1-8-6-10(7-9(2)15-8)12-16-13(20-17-12)11(14)4-5-21(3,18)19/h6-7,11H,4-5,14H2,1-3H3
InChIKeyFICXFANPVYRFEP-UHFFFAOYSA-N
XLogP1.18
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine (CID 107502076) is 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine is Cc1cc(-c2noc(C(N)CCS(C)(=O)=O)n2)cc(C)n1.
What is the InChIKey of 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
The InChIKey is FICXFANPVYRFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8-6-10(7-9(2)15-8)12-16-13(20-17-12)11(14)4-5-21(3,18)19/h6-7,11H,4-5,14H2,1-3H3.
What are the key properties of 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine?
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine has a molecular weight of 310.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 107502076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).