6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide

C22H19FN2O3S — CID 46896263

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc3c2OCCCO3)nc1
InChIInChI=1S/C22H19FN2O3S/c23-17-6-8-18(9-7-17)25-22(26)15-5-10-20(24-13-15)29-14-16-3-1-4-19-21(16)28-12-2-11-27-19/h1,3-10,13H,2,11-12,14H2,(H,25,26)
InChIKeyCLRAWOQASKPOAN-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.93
Rot. Bonds5

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide

6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 46896263) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID46896263
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc3c2OCCCO3)nc1
InChIInChI=1S/C22H19FN2O3S/c23-17-6-8-18(9-7-17)25-22(26)15-5-10-20(24-13-15)29-14-16-3-1-4-19-21(16)28-12-2-11-27-19/h1,3-10,13H,2,11-12,14H2,(H,25,26)
InChIKeyCLRAWOQASKPOAN-UHFFFAOYSA-N
XLogP4.93
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897352
6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937328
N-(4-fluorophenyl)-6-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937276
N-(4-fluorophenyl)-6-(2-phenoxyethylsulfanyl)pyridine-3-carboxamide
CID 46896585
N-(4-fluorophenyl)-6-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 15980915
6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937266
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
CID 63972545
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937265
N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46896784
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
CID 133385493
6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937301

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 46896263) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc3c2OCCCO3)nc1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is CLRAWOQASKPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c23-17-6-8-18(9-7-17)25-22(26)15-5-10-20(24-13-15)29-14-16-3-1-4-19-21(16)28-12-2-11-27-19/h1,3-10,13H,2,11-12,14H2,(H,25,26).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide?
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 46896263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).