N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

C45H52ClN9O4 — CID 166739145

About N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166739145) has the molecular formula C45H52ClN9O4 and a molecular weight of 818.42 g/mol. Its IUPAC name is N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166739145
• Molecular Formula: C45H52ClN9O4
• Molecular Weight: 818.42 g/mol
• Exact Mass: 817.38
• IUPAC Name: N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
• SMILES: [H]/N=C(\c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1)c1cc(-c2ccc(N3CCN(CCc4ccc(C(CCC=O)C(=O)NC)c(Cl)c4)CC3)cc2)cnc1N
• InChI: InChI=1S/C45H52ClN9O4/c1-28-23-31(9-10-32(28)26-51-43(58)41-52-44(59-53-41)45(2,3)4)39(47)37-25-33(27-50-40(37)48)30-11-13-34(14-12-30)55-20-18-54(19-21-55)17-16-29-8-15-35(38(46)24-29)36(7-6-22-56)42(57)49-5/h8-15,22-25,27,36,47H,6-7,16-21,26H2,1-5H3,(H2,48,50)(H,49,57)(H,51,58)/b47-39+
• InChIKey: OQNXQBDRCUQHPH-XUVIPLOZSA-N
• XLogP: 6.49
• TPSA: 183.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.42
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (CID 166739145) is N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is [H]/N=C(\c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1)c1cc(-c2ccc(N3CCN(CCc4ccc(C(CCC=O)C(=O)NC)c(Cl)c4)CC3)cc2)cnc1N.

What is the InChIKey of N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is OQNXQBDRCUQHPH-XUVIPLOZSA-N. The full InChI is InChI=1S/C45H52ClN9O4/c1-28-23-31(9-10-32(28)26-51-43(58)41-52-44(59-53-41)45(2,3)4)39(47)37-25-33(27-50-40(37)48)30-11-13-34(14-12-30)55-20-18-54(19-21-55)17-16-29-8-15-35(38(46)24-29)36(7-6-22-56)42(57)49-5/h8-15,22-25,27,36,47H,6-7,16-21,26H2,1-5H3,(H2,48,50)(H,49,57)(H,51,58)/b47-39+.

What are the key properties of N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 818.42 g/mol, XLogP of 6.49, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166739145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).