1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one

C28H35N5O3S — CID 42730904

About 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one

1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (PubChem CID 42730904) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• PubChem CID: 42730904
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• SMILES: Cc1nnc(SCCCCC(=O)N2CCN(C(=O)COCc3ccccc3)C(C)C2)n1-c1ccccc1
• InChI: InChI=1S/C28H35N5O3S/c1-22-19-31(16-17-32(22)27(35)21-36-20-24-11-5-3-6-12-24)26(34)15-9-10-18-37-28-30-29-23(2)33(28)25-13-7-4-8-14-25/h3-8,11-14,22H,9-10,15-21H2,1-2H3
• InChIKey: FUMDWTGVRUYVKV-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The IUPAC name of 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (CID 42730904) is 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

What is the SMILES notation for 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The canonical SMILES for 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is Cc1nnc(SCCCCC(=O)N2CCN(C(=O)COCc3ccccc3)C(C)C2)n1-c1ccccc1.

What is the InChIKey of 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The InChIKey is FUMDWTGVRUYVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-22-19-31(16-17-32(22)27(35)21-36-20-24-11-5-3-6-12-24)26(34)15-9-10-18-37-28-30-29-23(2)33(28)25-13-7-4-8-14-25/h3-8,11-14,22H,9-10,15-21H2,1-2H3.

What are the key properties of 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one has a molecular weight of 521.69 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is sourced from PubChem (CID 42730904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).