N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C22H19FN2O3S — CID 55761876

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cccnc1SCc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19FN2O3S/c1-14(16-6-9-19-20(11-16)28-13-27-19)25-21(26)18-3-2-10-24-22(18)29-12-15-4-7-17(23)8-5-15/h2-11,14H,12-13H2,1H3,(H,25,26)
InChIKeyUZQGROJOSKTBEW-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.73
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 55761876) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID55761876
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cccnc1SCc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19FN2O3S/c1-14(16-6-9-19-20(11-16)28-13-27-19)25-21(26)18-3-2-10-24-22(18)29-12-15-4-7-17(23)8-5-15/h2-11,14H,12-13H2,1H3,(H,25,26)
InChIKeyUZQGROJOSKTBEW-UHFFFAOYSA-N
XLogP4.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55523986
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529665
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55757903
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 55760209
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 134025205
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18143629
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 75468300
2-[(4-fluorophenyl)methylsulfanyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-3-carboxamide
CID 86834087
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 60543467
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 46523496

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 55761876) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is CC(NC(=O)c1cccnc1SCc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is UZQGROJOSKTBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-14(16-6-9-19-20(11-16)28-13-27-19)25-21(26)18-3-2-10-24-22(18)29-12-15-4-7-17(23)8-5-15/h2-11,14H,12-13H2,1H3,(H,25,26).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 55761876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).