N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C23H25N5O3S — CID 4002129

About N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4002129) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4002129
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4C)o3)cc2)CC1
• InChI: InChI=1S/C23H25N5O3S/c1-16-5-3-4-6-20(16)22-25-26-23(31-22)32-15-21(30)24-18-7-9-19(10-8-18)28-13-11-27(12-14-28)17(2)29/h3-10H,11-15H2,1-2H3,(H,24,30)
• InChIKey: IKFVUCDMEHBCAG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4002129) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4C)o3)cc2)CC1.

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

The InChIKey is IKFVUCDMEHBCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-16-5-3-4-6-20(16)22-25-26-23(31-22)32-15-21(30)24-18-7-9-19(10-8-18)28-13-11-27(12-14-28)17(2)29/h3-10H,11-15H2,1-2H3,(H,24,30).

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

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 451.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4002129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).