N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C25H28N6O5S — CID 3909535

About N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3909535) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3909535
• Molecular Formula: C25H28N6O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)CC1
• InChI: InChI=1S/C25H28N6O5S/c1-25(2,3)23(33)30-14-12-29(13-15-30)19-10-6-18(7-11-19)26-21(32)16-37-24-28-27-22(36-24)17-4-8-20(9-5-17)31(34)35/h4-11H,12-16H2,1-3H3,(H,26,32)
• InChIKey: HSRHVLCZSFGPCU-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 134.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3909535) is N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)CC1.

What is the InChIKey of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is HSRHVLCZSFGPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-25(2,3)23(33)30-14-12-29(13-15-30)19-10-6-18(7-11-19)26-21(32)16-37-24-28-27-22(36-24)17-4-8-20(9-5-17)31(34)35/h4-11H,12-16H2,1-3H3,(H,26,32).

What are the key properties of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 524.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3909535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).