2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

C34H35N5O3S — CID 45179725

About 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide (PubChem CID 45179725) has the molecular formula C34H35N5O3S and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• PubChem CID: 45179725
• Molecular Formula: C34H35N5O3S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.25
• IUPAC Name: 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• SMILES: Cc1cccc(N2CCN(Cc3cc(-c4cccs4)ccc3OCC(=O)NCc3nnc(-c4ccccc4)o3)CC2)c1C
• InChI: InChI=1S/C34H35N5O3S/c1-24-8-6-11-29(25(24)2)39-17-15-38(16-18-39)22-28-20-27(31-12-7-19-43-31)13-14-30(28)41-23-32(40)35-21-33-36-37-34(42-33)26-9-4-3-5-10-26/h3-14,19-20H,15-18,21-23H2,1-2H3,(H,35,40)
• InChIKey: XCMPCNIVPYAZLJ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide?

The IUPAC name of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide (CID 45179725) is 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide is Cc1cccc(N2CCN(Cc3cc(-c4cccs4)ccc3OCC(=O)NCc3nnc(-c4ccccc4)o3)CC2)c1C.

What is the InChIKey of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide?

The InChIKey is XCMPCNIVPYAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3S/c1-24-8-6-11-29(25(24)2)39-17-15-38(16-18-39)22-28-20-27(31-12-7-19-43-31)13-14-30(28)41-23-32(40)35-21-33-36-37-34(42-33)26-9-4-3-5-10-26/h3-14,19-20H,15-18,21-23H2,1-2H3,(H,35,40).

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

2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide has a molecular weight of 593.75 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 45179725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).