N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

C38H49N5O4 — CID 59688855

About N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (PubChem CID 59688855) has the molecular formula C38H49N5O4 and a molecular weight of 639.84 g/mol. Its IUPAC name is N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
• PubChem CID: 59688855
• Molecular Formula: C38H49N5O4
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.38
• IUPAC Name: N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
• SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(-c3noc(-c4cc(OC)cc(OC)c4)n3)cc2)C2CCN(CCC(C)C)CC2)nc1
• InChI: InChI=1S/C38H49N5O4/c1-6-7-8-9-28-12-15-35(39-25-28)38(44)43(32-17-20-42(21-18-32)19-16-27(2)3)26-29-10-13-30(14-11-29)36-40-37(47-41-36)31-22-33(45-4)24-34(23-31)46-5/h10-15,22-25,27,32H,6-9,16-21,26H2,1-5H3
• InChIKey: PLNODTLZVUCCFP-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 93.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The IUPAC name of N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (CID 59688855) is N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The canonical SMILES for N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3noc(-c4cc(OC)cc(OC)c4)n3)cc2)C2CCN(CCC(C)C)CC2)nc1.

What is the InChIKey of N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

The InChIKey is PLNODTLZVUCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O4/c1-6-7-8-9-28-12-15-35(39-25-28)38(44)43(32-17-20-42(21-18-32)19-16-27(2)3)26-29-10-13-30(14-11-29)36-40-37(47-41-36)31-22-33(45-4)24-34(23-31)46-5/h10-15,22-25,27,32H,6-9,16-21,26H2,1-5H3.

What are the key properties of N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?

N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide has a molecular weight of 639.84 g/mol, XLogP of 7.70, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is sourced from PubChem (CID 59688855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).