1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C33H39N5O4S — CID 42734536

About 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42734536) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42734536
• Molecular Formula: C33H39N5O4S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.27
• IUPAC Name: 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1ccccc1-n1c(SCCCC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C(C)C2)nnc1-c1ccco1
• InChI: InChI=1S/C33H39N5O4S/c1-23-22-36(18-19-37(23)31(40)24-14-16-25(17-15-24)33(2,3)4)29(39)13-9-21-43-32-35-34-30(28-12-8-20-42-28)38(32)26-10-6-7-11-27(26)41-5/h6-8,10-12,14-17,20,23H,9,13,18-19,21-22H2,1-5H3
• InChIKey: VEUXOIFILMFPJT-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42734536) is 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1ccccc1-n1c(SCCCC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C(C)C2)nnc1-c1ccco1.

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

The InChIKey is VEUXOIFILMFPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-23-22-36(18-19-37(23)31(40)24-14-16-25(17-15-24)33(2,3)4)29(39)13-9-21-43-32-35-34-30(28-12-8-20-42-28)38(32)26-10-6-7-11-27(26)41-5/h6-8,10-12,14-17,20,23H,9,13,18-19,21-22H2,1-5H3.

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

1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 601.77 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42734536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).