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

C28H26ClN5O4S — CID 4985243

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

N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4985243) has the molecular formula C28H26ClN5O4S and a molecular weight of 564.07 g/mol. Its IUPAC name is N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4985243
• Molecular Formula: C28H26ClN5O4S
• Molecular Weight: 564.07 g/mol
• Exact Mass: 563.14
• IUPAC Name: N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)o2)cc1
• InChI: InChI=1S/C28H26ClN5O4S/c1-37-22-12-6-19(7-13-22)26-31-32-28(38-26)39-18-25(35)30-20-8-10-21(11-9-20)33-14-16-34(17-15-33)27(36)23-4-2-3-5-24(23)29/h2-13H,14-18H2,1H3,(H,30,35)
• InChIKey: PAFOQGSZMHEPPZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.07
LogP ≤ 5	5.09
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-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4985243) is N-[4-[4-(2-chlorobenzoyl)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-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)o2)cc1.

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

The InChIKey is PAFOQGSZMHEPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O4S/c1-37-22-12-6-19(7-13-22)26-31-32-28(38-26)39-18-25(35)30-20-8-10-21(11-9-20)33-14-16-34(17-15-33)27(36)23-4-2-3-5-24(23)29/h2-13H,14-18H2,1H3,(H,30,35).

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

N-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 564.07 g/mol, XLogP of 5.09, 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-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4985243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).