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

C33H37N5O3S — CID 42742727

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

1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42742727) has the molecular formula C33H37N5O3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42742727
• Molecular Formula: C33H37N5O3S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.26
• IUPAC Name: 1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: CCc1ccc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4cccc(OC)c4)n3-c3ccccc3)CC2C)cc1
• InChI: InChI=1S/C33H37N5O3S/c1-4-25-15-17-26(18-16-25)32(40)37-20-19-36(23-24(37)2)30(39)14-9-21-42-33-35-34-31(27-10-8-13-29(22-27)41-3)38(33)28-11-6-5-7-12-28/h5-8,10-13,15-18,22,24H,4,9,14,19-21,23H2,1-3H3
• InChIKey: PXXNANLCSMHXSS-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	5.75
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-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42742727) is 1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is CCc1ccc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4cccc(OC)c4)n3-c3ccccc3)CC2C)cc1.

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

The InChIKey is PXXNANLCSMHXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3S/c1-4-25-15-17-26(18-16-25)32(40)37-20-19-36(23-24(37)2)30(39)14-9-21-42-33-35-34-31(27-10-8-13-29(22-27)41-3)38(33)28-11-6-5-7-12-28/h5-8,10-13,15-18,22,24H,4,9,14,19-21,23H2,1-3H3.

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

1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 583.76 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42742727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).