5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide

C30H33FN4O4S2 — CID 155295018

IUPAC5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc(=O)c4ccc(F)cc4o3)cc2)nn1
InChIInChI=1S/C30H33FN4O4S2/c31-22-9-12-26-27(36)18-28(39-29(26)17-22)21-7-10-24(11-8-21)38-15-4-3-14-35-20-23(33-34-35)19-32-30(37)6-2-1-5-25-13-16-40-41-25/h7-12,17-18,20,25H,1-6,13-16,19H2,(H,32,37)
InChIKeyMMKPNZAHTWYNHJ-UHFFFAOYSA-N
MW596.75 g/mol
LogP6.38
Rot. Bonds14

About 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide

5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide (PubChem CID 155295018) has the molecular formula C30H33FN4O4S2 and a molecular weight of 596.75 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
PubChem CID155295018
Molecular FormulaC30H33FN4O4S2
Molecular Weight596.75 g/mol
Exact Mass596.19
IUPAC Name5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc(=O)c4ccc(F)cc4o3)cc2)nn1
InChIInChI=1S/C30H33FN4O4S2/c31-22-9-12-26-27(36)18-28(39-29(26)17-22)21-7-10-24(11-8-21)38-15-4-3-14-35-20-23(33-34-35)19-32-30(37)6-2-1-5-25-13-16-40-41-25/h7-12,17-18,20,25H,1-6,13-16,19H2,(H,32,37)
InChIKeyMMKPNZAHTWYNHJ-UHFFFAOYSA-N
XLogP6.38
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[2-[2-[4-[[[1-[2-[2-[2-[4-(4-Oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 155554919
N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k1)
CID 123131725
N-[[1-[3-[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]-5-(dithiolan-3-yl)pentanamide
CID 145956726
5-(dithiolan-3-yl)-N-[[1-[4-[4-(3-oxobenzo[f]chromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide
CID 155521555
Ethyl 7-[5-[4-[[5-(dithiolan-3-yl)pentanoylamino]methyl]triazol-1-yl]pentoxy]-2-oxochromene-3-carboxylate
CID 145949849
5-(dithiolan-3-yl)-N-[[1-[3-(4-methyl-2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methyl]pentanamide
CID 145950044
N-[[1-[3-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]-5-(dithiolan-3-yl)pentanamide
CID 145950488
N-[[1-[4-[3-(4-bromophenyl)-2-oxochromen-7-yl]oxybutyl]triazol-4-yl]methyl]-5-(dithiolan-3-yl)pentanamide
CID 145951088
N-[[1-[3-[3-(4-bromophenyl)-2-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]-5-(dithiolan-3-yl)pentanamide
CID 145951782
5-(dithiolan-3-yl)-N-[[1-[3-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]pentanamide
CID 145952593
7-[3-[4-[[5-(Dithiolan-3-yl)pentanoylamino]methyl]triazol-1-yl]propoxy]-2-oxochromene-3-carboxylic acid
CID 145953505
5-(dithiolan-3-yl)-N-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methyl]pentanamide
CID 145953867

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide (CID 155295018) is 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide is O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc(=O)c4ccc(F)cc4o3)cc2)nn1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide?
The InChIKey is MMKPNZAHTWYNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4S2/c31-22-9-12-26-27(36)18-28(39-29(26)17-22)21-7-10-24(11-8-21)38-15-4-3-14-35-20-23(33-34-35)19-32-30(37)6-2-1-5-25-13-16-40-41-25/h7-12,17-18,20,25H,1-6,13-16,19H2,(H,32,37).
What are the key properties of 5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide?
5-(dithiolan-3-yl)-N-[[1-[4-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide has a molecular weight of 596.75 g/mol, XLogP of 6.38, 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-(7-fluoro-4-oxochromen-2-yl)phenoxy]butyl]triazol-4-yl]methyl]pentanamide is sourced from PubChem (CID 155295018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).