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

C34H36N4O4S2 — CID 155521555

IUPAC5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc4c(ccc5ccccc54)oc3=O)cc2)nn1
InChIInChI=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)
InChIKeyCTMWVMZGAHRITN-UHFFFAOYSA-N
MW628.82 g/mol
LogP7.39
Rot. Bonds14

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 Name5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
PubChem CID155521555
Molecular FormulaC34H36N4O4S2
Molecular Weight628.82 g/mol
Exact Mass628.22
IUPAC Name5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc4c(ccc5ccccc54)oc3=O)cc2)nn1
InChIInChI=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)
InChIKeyCTMWVMZGAHRITN-UHFFFAOYSA-N
XLogP7.39
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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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).