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

C32H34N4O3S — CID 3894765

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

N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide (PubChem CID 3894765) has the molecular formula C32H34N4O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
• PubChem CID: 3894765
• Molecular Formula: C32H34N4O3S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
• SMILES: CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc2)CC1
• InChI: InChI=1S/C32H34N4O3S/c1-32(2,3)30(38)36-20-18-35(19-21-36)26-16-14-25(15-17-26)33-27(37)22-40-31-34-28(23-10-6-4-7-11-23)29(39-31)24-12-8-5-9-13-24/h4-17H,18-22H2,1-3H3,(H,33,37)
• InChIKey: NYVAWGDYFQMRED-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide (CID 3894765) is N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc2)CC1.

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

The InChIKey is NYVAWGDYFQMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3S/c1-32(2,3)30(38)36-20-18-35(19-21-36)26-16-14-25(15-17-26)33-27(37)22-40-31-34-28(23-10-6-4-7-11-23)29(39-31)24-12-8-5-9-13-24/h4-17H,18-22H2,1-3H3,(H,33,37).

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

N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide has a molecular weight of 554.72 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3894765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).