Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine)

C₁₀₁H₁₂₈N₁₂O₄ — CID 159991994

About Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine)

Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine) (PubChem CID 159991994) has the molecular formula C₁₀₁H₁₂₈N₁₂O₄ and a molecular weight of 1574.21 g/mol. Its IUPAC name is methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine).

Molecular Properties

• Compound Name: Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine)
• PubChem CID: 159991994
• Molecular Formula: C₁₀₁H₁₂₈N₁₂O₄
• Molecular Weight: 1574.21 g/mol
• Exact Mass: 1573.02
• IUPAC Name: methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine)
• SMILES: C.CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)NC4CC(C)C4)cc3)no2)cc1.CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)NC4CC(C)C4)cc3)no2)cc1.CC(C)Cc1ccc(-c2nc(-c3ccc([C@H](C)NC4CC(C)C4)cc3)no2)cc1.CC(C)Cc1ccc(-c2nc(-c3ccc([C@H](C)NC4CC(C)C4)cc3)no2)cc1
• InChI: InChI=1S/4C25H31N3O.CH4/c4*1-16(2)13-19-5-7-22(8-6-19)25-27-24(28-29-25)21-11-9-20(10-12-21)18(4)26-23-14-17(3)15-23;/h4*5-12,16-18,23,26H,13-15H2,1-4H3;1H4/t4*17?,18-,23?;/m1100./s1
• InChIKey: OHBJCQSSRFRKQL-RIJURMQBSA-N
• XLogP: 24.84
• TPSA: 203.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.21
LogP ≤ 5	24.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine)?

The IUPAC name of Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine) (CID 159991994) is methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine).

What is the SMILES notation for Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine)?

The canonical SMILES for Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine) is C.CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)NC4CC(C)C4)cc3)no2)cc1.CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)NC4CC(C)C4)cc3)no2)cc1.CC(C)Cc1ccc(-c2nc(-c3ccc([C@H](C)NC4CC(C)C4)cc3)no2)cc1.CC(C)Cc1ccc(-c2nc(-c3ccc([C@H](C)NC4CC(C)C4)cc3)no2)cc1.

What is the InChIKey of Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine)?

The InChIKey is OHBJCQSSRFRKQL-RIJURMQBSA-N. The full InChI is InChI=1S/4C25H31N3O.CH4/c4*1-16(2)13-19-5-7-22(8-6-19)25-27-24(28-29-25)21-11-9-20(10-12-21)18(4)26-23-14-17(3)15-23;/h4*5-12,16-18,23,26H,13-15H2,1-4H3;1H4/t4*17?,18-,23?;/m1100./s1.

What are the key properties of Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine)?

Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine) has a molecular weight of 1574.21 g/mol, XLogP of 24.84, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Methane;bis(3-methyl-N-[(1S)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine);bis(3-methyl-N-[(1R)-1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]cyclobutan-1-amine) is sourced from PubChem (CID 159991994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159991994 — identifiers, structure, computed properties (public domain)

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