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

C23H22N2O4S — CID 24512592

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H22N2O4S/c1-27-17-6-4-16(5-7-17)10-12-24-22(26)19-3-2-11-25-23(19)30-18-8-9-20-21(15-18)29-14-13-28-20/h2-9,11,15H,10,12-14H2,1H3,(H,24,26)
InChIKeyWVDZIOREPZVWOV-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.99
Rot. Bonds7

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 24512592) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID24512592
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H22N2O4S/c1-27-17-6-4-16(5-7-17)10-12-24-22(26)19-3-2-11-25-23(19)30-18-8-9-20-21(15-18)29-14-13-28-20/h2-9,11,15H,10,12-14H2,1H3,(H,24,26)
InChIKeyWVDZIOREPZVWOV-UHFFFAOYSA-N
XLogP3.99
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.99
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-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 39467392
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 24658003
2-cyclopentylsulfanyl-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 55919507
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 24658151
N-[2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11846729
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonyl]-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
CID 24514109
N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 2516124
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methoxybenzamide
CID 110787875
N-[2-(3-methoxyphenoxy)ethyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 46399858
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 16596470
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide (CID 24512592) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is WVDZIOREPZVWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-27-17-6-4-16(5-7-17)10-12-24-22(26)19-3-2-11-25-23(19)30-18-8-9-20-21(15-18)29-14-13-28-20/h2-9,11,15H,10,12-14H2,1H3,(H,24,26).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.99, 7 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-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 24512592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).