butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide

C30H49N7O3 — CID 143914422

About butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide

butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide (PubChem CID 143914422) has the molecular formula C30H49N7O3 and a molecular weight of 555.77 g/mol. Its IUPAC name is butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide.

Molecular Properties

• Compound Name: butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide
• PubChem CID: 143914422
• Molecular Formula: C30H49N7O3
• Molecular Weight: 555.77 g/mol
• Exact Mass: 555.39
• IUPAC Name: butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide
• SMILES: CCCC.COCCCCC1=C(C(=O)N(CC(C)C)C2CNCC(c3nnc(C)o3)C2)NNN1c1ccccc1
• InChI: InChI=1S/C26H39N7O3.C4H10/c1-18(2)17-32(22-14-20(15-27-16-22)25-30-28-19(3)36-25)26(34)24-23(12-8-9-13-35-4)33(31-29-24)21-10-6-5-7-11-21;1-3-4-2/h5-7,10-11,18,20,22,27,29,31H,8-9,12-17H2,1-4H3;3-4H2,1-2H3
• InChIKey: WHRQDBUNXZZLED-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide?

The IUPAC name of butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide (CID 143914422) is butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide.

What is the SMILES notation for butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide?

The canonical SMILES for butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide is CCCC.COCCCCC1=C(C(=O)N(CC(C)C)C2CNCC(c3nnc(C)o3)C2)NNN1c1ccccc1.

What is the InChIKey of butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide?

The InChIKey is WHRQDBUNXZZLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3.C4H10/c1-18(2)17-32(22-14-20(15-27-16-22)25-30-28-19(3)36-25)26(34)24-23(12-8-9-13-35-4)33(31-29-24)21-10-6-5-7-11-21;1-3-4-2/h5-7,10-11,18,20,22,27,29,31H,8-9,12-17H2,1-4H3;3-4H2,1-2H3.

What are the key properties of butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide?

butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide has a molecular weight of 555.77 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide is sourced from PubChem (CID 143914422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).