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

C28H27N5O3S — CID 4556834

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

N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 4556834) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 4556834
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• SMILES: Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4)o3)cc2)CC1
• InChI: InChI=1S/C28H27N5O3S/c1-20-7-5-6-10-24(20)27(35)33-17-15-32(16-18-33)23-13-11-22(12-14-23)29-25(34)19-37-28-31-30-26(36-28)21-8-3-2-4-9-21/h2-14H,15-19H2,1H3,(H,29,34)
• InChIKey: UCABOXLNLKEKOR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.74
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-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 4556834) is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4)o3)cc2)CC1.

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

The InChIKey is UCABOXLNLKEKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-20-7-5-6-10-24(20)27(35)33-17-15-32(16-18-33)23-13-11-22(12-14-23)29-25(34)19-37-28-31-30-26(36-28)21-8-3-2-4-9-21/h2-14H,15-19H2,1H3,(H,29,34).

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

N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 513.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4556834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).