2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide

C28H34ClN5O2S — CID 11296732

About 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide

2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide (PubChem CID 11296732) has the molecular formula C28H34ClN5O2S and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide
• PubChem CID: 11296732
• Molecular Formula: C28H34ClN5O2S
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide
• SMILES: NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
• InChI: InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1
• InChIKey: YEUMEJHOKABUMX-RUZDIDTESA-N
• XLogP: 3.07
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide?

The IUPAC name of 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide (CID 11296732) is 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide.

What is the SMILES notation for 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide?

The canonical SMILES for 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide is NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1.

What is the InChIKey of 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide?

The InChIKey is YEUMEJHOKABUMX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34ClN5O2S/c29-23-9-7-21(8-10-23)18-25(32-27(35)19-30)28(36)34-15-13-33(14-16-34)26-6-2-1-4-22(26)20-31-12-11-24-5-3-17-37-24/h1-10,17,25,31H,11-16,18-20,30H2,(H,32,35)/t25-/m1/s1.

What are the key properties of 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide?

2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide has a molecular weight of 540.13 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 11296732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).