N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide

C21H18N2O3S — CID 17391027

IUPACN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-5-7-16(10-14(13)2)27-21-17(4-3-9-22-21)20(24)23-15-6-8-18-19(11-15)26-12-25-18/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyGSOKQDXXQXYBGR-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.83
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 17391027) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
PubChem CID17391027
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-5-7-16(10-14(13)2)27-21-17(4-3-9-22-21)20(24)23-15-6-8-18-19(11-15)26-12-25-18/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyGSOKQDXXQXYBGR-UHFFFAOYSA-N
XLogP4.83
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 24658003
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 55783973
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
2-(3,4-dimethylphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 55602031
methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55750551
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 18153647
N-(1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 84574949
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917
N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 46484817
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 4842158
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 2424164
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide (CID 17391027) is N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide is Cc1ccc(Sc2ncccc2C(=O)Nc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is GSOKQDXXQXYBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-5-7-16(10-14(13)2)27-21-17(4-3-9-22-21)20(24)23-15-6-8-18-19(11-15)26-12-25-18/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 17391027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).