5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one

C32H35N5O4S — CID 3483012

About 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one

5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one (PubChem CID 3483012) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 3483012
• Molecular Formula: C32H35N5O4S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.24
• IUPAC Name: 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one
• SMILES: COc1ccc(-n2c(SCCCCC(=O)N3CCN(C(=O)C=Cc4ccccc4)C(C)C3)nnc2-c2ccco2)cc1
• InChI: InChI=1S/C32H35N5O4S/c1-24-23-35(19-20-36(24)30(39)18-13-25-9-4-3-5-10-25)29(38)12-6-7-22-42-32-34-33-31(28-11-8-21-41-28)37(32)26-14-16-27(40-2)17-15-26/h3-5,8-11,13-18,21,24H,6-7,12,19-20,22-23H2,1-2H3
• InChIKey: WJWVGZGSAWHDCW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 93.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one (CID 3483012) is 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one is COc1ccc(-n2c(SCCCCC(=O)N3CCN(C(=O)C=Cc4ccccc4)C(C)C3)nnc2-c2ccco2)cc1.

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

The InChIKey is WJWVGZGSAWHDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-24-23-35(19-20-36(24)30(39)18-13-25-9-4-3-5-10-25)29(38)12-6-7-22-42-32-34-33-31(28-11-8-21-41-28)37(32)26-14-16-27(40-2)17-15-26/h3-5,8-11,13-18,21,24H,6-7,12,19-20,22-23H2,1-2H3.

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

5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 585.73 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 3483012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).