5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide

C₃₄H₃₆N₄O₄S₂ — CID 155521555

About 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide

5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide (PubChem CID 155521555) has the molecular formula C₃₄H₃₆N₄O₄S₂ and a molecular weight of 628.82 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide.

Molecular Properties

• Compound Name: 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
• PubChem CID: 155521555
• Molecular Formula: C₃₄H₃₆N₄O₄S₂
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.22
• IUPAC Name: 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
• SMILES: O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc4c(ccc5ccccc54)oc3=O)cc2)nn1
• InChI: InChI=1S/C34H36N4O4S2/c39-33(10-4-2-8-28-17-20-43-44-28)35-22-26-23-38(37-36-26)18-5-6-19-41-27-14-11-25(12-15-27)30-21-31-29-9-3-1-7-24(29)13-16-32(31)42-34(30)40/h1,3,7,9,11-16,21,23,28H,2,4-6,8,10,17-20,22H2,(H,35,39)
• InChIKey: CTMWVMZGAHRITN-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide?

The IUPAC name of 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide (CID 155521555) is 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide.

What is the SMILES notation for 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide?

The canonical SMILES for 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide is O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc4c(ccc5ccccc54)oc3=O)cc2)nn1.

What is the InChIKey of 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide?

The InChIKey is CTMWVMZGAHRITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4S2/c39-33(10-4-2-8-28-17-20-43-44-28)35-22-26-23-38(37-36-26)18-5-6-19-41-27-14-11-25(12-15-27)30-21-31-29-9-3-1-7-24(29)13-16-32(31)42-34(30)40/h1,3,7,9,11-16,21,23,28H,2,4-6,8,10,17-20,22H2,(H,35,39).

What are the key properties of 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide?

5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide has a molecular weight of 628.82 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide is sourced from PubChem (CID 155521555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155521555 — identifiers, structure, computed properties (public domain)

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