3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole

C13H20N4O4S — CID 47562215

IUPAC3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CS(=O)(=O)Cc2noc(C(C)C)n2)n1
InChIInChI=1S/C13H20N4O4S/c1-8(2)5-10-14-12(20-16-10)7-22(18,19)6-11-15-13(9(3)4)21-17-11/h8-9H,5-7H2,1-4H3
InChIKeyCVQQEHGIGUIZEO-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.89
Rot. Bonds7

About 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole

3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole (PubChem CID 47562215) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
PubChem CID47562215
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CS(=O)(=O)Cc2noc(C(C)C)n2)n1
InChIInChI=1S/C13H20N4O4S/c1-8(2)5-10-14-12(20-16-10)7-22(18,19)6-11-15-13(9(3)4)21-17-11/h8-9H,5-7H2,1-4H3
InChIKeyCVQQEHGIGUIZEO-UHFFFAOYSA-N
XLogP1.89
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole 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 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole (CID 47562215) is 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole is CC(C)Cc1noc(CS(=O)(=O)Cc2noc(C(C)C)n2)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The InChIKey is CVQQEHGIGUIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-8(2)5-10-14-12(20-16-10)7-22(18,19)6-11-15-13(9(3)4)21-17-11/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole?
3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole has a molecular weight of 328.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfonylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47562215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).