1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

C33H37N5O2S — CID 5112239

About 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 5112239) has the molecular formula C33H37N5O2S and a molecular weight of 567.76 g/mol. Its IUPAC name is 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• PubChem CID: 5112239
• Molecular Formula: C33H37N5O2S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.27
• IUPAC Name: 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• SMILES: CCn1c(SCCCC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C2)nnc1-c1ccccc1
• InChI: InChI=1S/C33H37N5O2S/c1-3-37-31(28-18-11-6-12-19-28)34-35-33(37)41-23-13-20-29(39)36-21-22-38(25(2)24-36)32(40)30(26-14-7-4-8-15-26)27-16-9-5-10-17-27/h4-12,14-19,25,30H,3,13,20-24H2,1-2H3
• InChIKey: JAWACKNGJNBQSG-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
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 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 5112239) is 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is CCn1c(SCCCC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C2)nnc1-c1ccccc1.

What is the InChIKey of 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The InChIKey is JAWACKNGJNBQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2S/c1-3-37-31(28-18-11-6-12-19-28)34-35-33(37)41-23-13-20-29(39)36-21-22-38(25(2)24-36)32(40)30(26-14-7-4-8-15-26)27-16-9-5-10-17-27/h4-12,14-19,25,30H,3,13,20-24H2,1-2H3.

What are the key properties of 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 567.76 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 5112239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).