2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide

C21H18N2O4S — CID 24658003

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H18N2O4S/c1-25-15-5-2-4-14(12-15)23-20(24)17-6-3-9-22-21(17)28-16-7-8-18-19(13-16)27-11-10-26-18/h2-9,12-13H,10-11H2,1H3,(H,23,24)
InChIKeyGERHLCUFAGRRRI-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.26
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide (PubChem CID 24658003) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
PubChem CID24658003
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H18N2O4S/c1-25-15-5-2-4-14(12-15)23-20(24)17-6-3-9-22-21(17)28-16-7-8-18-19(13-16)27-11-10-26-18/h2-9,12-13H,10-11H2,1H3,(H,23,24)
InChIKeyGERHLCUFAGRRRI-UHFFFAOYSA-N
XLogP4.26
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 24512592
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 17391027
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 39467392
2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 55330536
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonyl]-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
CID 24514109
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
N-(3-methoxyphenyl)-2-pyridin-2-ylpyridine-3-carboxamide
CID 10125587
5-benzoyl-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5303786
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-3-methylbenzamide
CID 2996052
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 43009912
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 24658151
methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55750551

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide (CID 24658003) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide is COc1cccc(NC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide?
The InChIKey is GERHLCUFAGRRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-25-15-5-2-4-14(12-15)23-20(24)17-6-3-9-22-21(17)28-16-7-8-18-19(13-16)27-11-10-26-18/h2-9,12-13H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 24658003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).