1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one

C29H39N5O4S — CID 42731553

About 1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one

1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one (PubChem CID 42731553) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is 1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one
• PubChem CID: 42731553
• Molecular Formula: C29H39N5O4S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.27
• IUPAC Name: 1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CCN(C(=O)CCCCSc2nnc(-c3ccco3)n2-c2ccc(OC)cc2)CC1C
• InChI: InChI=1S/C29H39N5O4S/c1-4-5-6-12-27(36)33-18-17-32(21-22(33)2)26(35)11-7-8-20-39-29-31-30-28(25-10-9-19-38-25)34(29)23-13-15-24(37-3)16-14-23/h9-10,13-16,19,22H,4-8,11-12,17-18,20-21H2,1-3H3
• InChIKey: INGOJLDENCZDAE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 93.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.44
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-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

The IUPAC name of 1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one (CID 42731553) is 1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one.

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

The canonical SMILES for 1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(C(=O)CCCCSc2nnc(-c3ccco3)n2-c2ccc(OC)cc2)CC1C.

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

The InChIKey is INGOJLDENCZDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-4-5-6-12-27(36)33-18-17-32(21-22(33)2)26(35)11-7-8-20-39-29-31-30-28(25-10-9-19-38-25)34(29)23-13-15-24(37-3)16-14-23/h9-10,13-16,19,22H,4-8,11-12,17-18,20-21H2,1-3H3.

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

1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one has a molecular weight of 553.73 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 42731553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).