1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide

C25H35N4O5+ — CID 91480287

About 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide

1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide (PubChem CID 91480287) has the molecular formula C25H35N4O5+ and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide
• PubChem CID: 91480287
• Molecular Formula: C25H35N4O5+
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.26
• IUPAC Name: 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[N+]1(C(=O)c2ccccc2)CCCCC1)C(=O)c1nn(CC(C)C)c(=O)o1
• InChI: InChI=1S/C25H34N4O5/c1-17(2)15-20(21(30)22-27-28(16-18(3)4)25(33)34-22)26-24(32)29(13-9-6-10-14-29)23(31)19-11-7-5-8-12-19/h5,7-8,11-12,17-18,20H,6,9-10,13-16H2,1-4H3/p+1/t20-/m0/s1
• InChIKey: VGOAWTAUYLENSZ-FQEVSTJZSA-O
• XLogP: 3.64
• TPSA: 111.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide?

The IUPAC name of 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide (CID 91480287) is 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide.

What is the SMILES notation for 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide?

The canonical SMILES for 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide is CC(C)C[C@H](NC(=O)[N+]1(C(=O)c2ccccc2)CCCCC1)C(=O)c1nn(CC(C)C)c(=O)o1.

What is the InChIKey of 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide?

The InChIKey is VGOAWTAUYLENSZ-FQEVSTJZSA-O. The full InChI is InChI=1S/C25H34N4O5/c1-17(2)15-20(21(30)22-27-28(16-18(3)4)25(33)34-22)26-24(32)29(13-9-6-10-14-29)23(31)19-11-7-5-8-12-19/h5,7-8,11-12,17-18,20H,6,9-10,13-16H2,1-4H3/p+1/t20-/m0/s1.

What are the key properties of 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide?

1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-N-[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]piperidin-1-ium-1-carboxamide is sourced from PubChem (CID 91480287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).