5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide

C20H23FN2O2S2 — CID 55859159

IUPAC5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C20H23FN2O2S2/c21-16-6-8-17(9-7-16)25-20-10-5-15(14-23-20)13-22-19(24)4-2-1-3-18-11-12-26-27-18/h5-10,14,18H,1-4,11-13H2,(H,22,24)
InChIKeyXNQHARKWCGAWDR-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.34
Rot. Bonds9

About 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide

5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide (PubChem CID 55859159) has the molecular formula C20H23FN2O2S2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide
PubChem CID55859159
Molecular FormulaC20H23FN2O2S2
Molecular Weight406.55 g/mol
Exact Mass406.12
IUPAC Name5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C20H23FN2O2S2/c21-16-6-8-17(9-7-16)25-20-10-5-15(14-23-20)13-22-19(24)4-2-1-3-18-11-12-26-27-18/h5-10,14,18H,1-4,11-13H2,(H,22,24)
InChIKeyXNQHARKWCGAWDR-UHFFFAOYSA-N
XLogP5.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-dithian-2-yl)phenoxy]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide
CID 55800584
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 97489011
5-[(3R)-dithiolan-3-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 97424666
N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 34673752
3-(3-fluoro-4-methoxyphenyl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]propanamide
CID 55800518
1-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119847805
4-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119870371
methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
(2S)-2-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119847800
2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide
CID 102556346
5-[(3S)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990302

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide (CID 55859159) is 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide is O=C(CCCCC1CCSS1)NCc1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide?
The InChIKey is XNQHARKWCGAWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S2/c21-16-6-8-17(9-7-16)25-20-10-5-15(14-23-20)13-22-19(24)4-2-1-3-18-11-12-26-27-18/h5-10,14,18H,1-4,11-13H2,(H,22,24).
What are the key properties of 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide?
5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide has a molecular weight of 406.55 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pentanamide is sourced from PubChem (CID 55859159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).