(cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid

C25H31N3O6S — CID 158325207

About (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid

(cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid (PubChem CID 158325207) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid.

Molecular Properties

• Compound Name: (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid
• PubChem CID: 158325207
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid
• SMILES: CC(C)Cc1ccc(-c2nc(-c3ccc(CS(=O)(=O)OCNC4CCC4)cc3)no2)cc1.O=CO
• InChI: InChI=1S/C24H29N3O4S.CH2O2/c1-17(2)14-18-6-12-21(13-7-18)24-26-23(27-31-24)20-10-8-19(9-11-20)15-32(28,29)30-16-25-22-4-3-5-22;2-1-3/h6-13,17,22,25H,3-5,14-16H2,1-2H3;1H,(H,2,3)
• InChIKey: GPIACSAXKPATBA-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid?

The IUPAC name of (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid (CID 158325207) is (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid.

What is the SMILES notation for (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid?

The canonical SMILES for (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CS(=O)(=O)OCNC4CCC4)cc3)no2)cc1.O=CO.

What is the InChIKey of (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid?

The InChIKey is GPIACSAXKPATBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S.CH2O2/c1-17(2)14-18-6-12-21(13-7-18)24-26-23(27-31-24)20-10-8-19(9-11-20)15-32(28,29)30-16-25-22-4-3-5-22;2-1-3/h6-13,17,22,25H,3-5,14-16H2,1-2H3;1H,(H,2,3).

What are the key properties of (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid?

(cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid has a molecular weight of 501.61 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid is sourced from PubChem (CID 158325207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).