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

C32H29N5O4S — CID 3889843

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

N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 3889843) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 3889843
• Molecular Formula: C32H29N5O4S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.19
• IUPAC Name: N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccc5ccccc45)o3)cc2)CC1
• InChI: InChI=1S/C32H29N5O4S/c1-40-28-12-5-4-10-27(28)31(39)37-19-17-36(18-20-37)24-15-13-23(14-16-24)33-29(38)21-42-32-35-34-30(41-32)26-11-6-8-22-7-2-3-9-25(22)26/h2-16H,17-21H2,1H3,(H,33,38)
• InChIKey: YFOIDQXQCFQJOX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 3889843) is N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccc5ccccc45)o3)cc2)CC1.

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

The InChIKey is YFOIDQXQCFQJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-40-28-12-5-4-10-27(28)31(39)37-19-17-36(18-20-37)24-15-13-23(14-16-24)33-29(38)21-42-32-35-34-30(41-32)26-11-6-8-22-7-2-3-9-25(22)26/h2-16H,17-21H2,1H3,(H,33,38).

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

N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 579.68 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3889843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).