2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one

C30H41N5O3S — CID 3427452

About 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one

2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one (PubChem CID 3427452) has the molecular formula C30H41N5O3S and a molecular weight of 551.76 g/mol. Its IUPAC name is 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
• PubChem CID: 3427452
• Molecular Formula: C30H41N5O3S
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.29
• IUPAC Name: 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
• SMILES: CCCCC(CC)C(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccco3)n2-c2ccccc2C)CC1C
• InChI: InChI=1S/C30H41N5O3S/c1-5-7-13-24(6-2)29(37)34-18-17-33(21-23(34)4)27(36)16-11-20-39-30-32-31-28(26-15-10-19-38-26)35(30)25-14-9-8-12-22(25)3/h8-10,12,14-15,19,23-24H,5-7,11,13,16-18,20-21H2,1-4H3
• InChIKey: JXJBIQFGBBBUAM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 84.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	5.98
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 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

The IUPAC name of 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one (CID 3427452) is 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one.

What is the SMILES notation for 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

The canonical SMILES for 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccco3)n2-c2ccccc2C)CC1C.

What is the InChIKey of 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

The InChIKey is JXJBIQFGBBBUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3S/c1-5-7-13-24(6-2)29(37)34-18-17-33(21-23(34)4)27(36)16-11-20-39-30-32-31-28(26-15-10-19-38-26)35(30)25-14-9-8-12-22(25)3/h8-10,12,14-15,19,23-24H,5-7,11,13,16-18,20-21H2,1-4H3.

What are the key properties of 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one has a molecular weight of 551.76 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 3427452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).