N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide

C28H30N7O3+ — CID 67267518

About N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide

N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide (PubChem CID 67267518) has the molecular formula C28H30N7O3+ and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide
• PubChem CID: 67267518
• Molecular Formula: C28H30N7O3+
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.24
• IUPAC Name: N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1cnc2nc[nH][n+]2c1)c1nnc(-c2ccc3ccccc3c2)o1
• InChI: InChI=1S/C28H29N7O3/c1-2-23(36)10-4-3-5-11-24(32-25(37)14-19-16-29-28-30-18-31-35(28)17-19)27-34-33-26(38-27)22-13-12-20-8-6-7-9-21(20)15-22/h6-9,12-13,15-18,24H,2-5,10-11,14H2,1H3,(H,32,37)/p+1/t24-/m0/s1
• InChIKey: PZWCIIPLXNNBAO-DEOSSOPVSA-O
• XLogP: 4.08
• TPSA: 130.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide?

The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide (CID 67267518) is N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide?

The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide is CCC(=O)CCCCC[C@H](NC(=O)Cc1cnc2nc[nH][n+]2c1)c1nnc(-c2ccc3ccccc3c2)o1.

What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide?

The InChIKey is PZWCIIPLXNNBAO-DEOSSOPVSA-O. The full InChI is InChI=1S/C28H29N7O3/c1-2-23(36)10-4-3-5-11-24(32-25(37)14-19-16-29-28-30-18-31-35(28)17-19)27-34-33-26(38-27)22-13-12-20-8-6-7-9-21(20)15-22/h6-9,12-13,15-18,24H,2-5,10-11,14H2,1H3,(H,32,37)/p+1/t24-/m0/s1.

What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide?

N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide has a molecular weight of 512.59 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide is sourced from PubChem (CID 67267518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).