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

C29H29N5O5S — CID 3559847

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

N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3559847) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3559847
• Molecular Formula: C29H29N5O5S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.19
• IUPAC Name: N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnc(-c5ccc(OC)cc5)o4)cc3)CC2)cc1
• InChI: InChI=1S/C29H29N5O5S/c1-37-24-11-3-20(4-12-24)27-31-32-29(39-27)40-19-26(35)30-22-7-9-23(10-8-22)33-15-17-34(18-16-33)28(36)21-5-13-25(38-2)14-6-21/h3-14H,15-19H2,1-2H3,(H,30,35)
• InChIKey: AZKOOYQVEONRPF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 110.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	4.45
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'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3559847) is N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnc(-c5ccc(OC)cc5)o4)cc3)CC2)cc1.

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

The InChIKey is AZKOOYQVEONRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-37-24-11-3-20(4-12-24)27-31-32-29(39-27)40-19-26(35)30-22-7-9-23(10-8-22)33-15-17-34(18-16-33)28(36)21-5-13-25(38-2)14-6-21/h3-14H,15-19H2,1-2H3,(H,30,35).

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

N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 559.65 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3559847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).