N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide

C19H22N2O3S — CID 55980085

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESCC(NC(=O)CCSCc1ccccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O3S/c1-14(15-5-6-17-18(12-15)24-10-9-23-17)21-19(22)7-11-25-13-16-4-2-3-8-20-16/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,21,22)
InChIKeySOEWAQOFDJPGPU-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.35
Rot. Bonds7

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide (PubChem CID 55980085) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
PubChem CID55980085
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESCC(NC(=O)CCSCc1ccccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O3S/c1-14(15-5-6-17-18(12-15)24-10-9-23-17)21-19(22)7-11-25-13-16-4-2-3-8-20-16/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,21,22)
InChIKeySOEWAQOFDJPGPU-UHFFFAOYSA-N
XLogP3.35
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 94817882
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980499
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-pyridin-2-ylethyl)piperidine-4-carboxamide
CID 46979822
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)propanamide
CID 94139427
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
CID 99974495
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 42956413

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide (CID 55980085) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide is CC(NC(=O)CCSCc1ccccn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The InChIKey is SOEWAQOFDJPGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14(15-5-6-17-18(12-15)24-10-9-23-17)21-19(22)7-11-25-13-16-4-2-3-8-20-16/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,21,22).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide has a molecular weight of 358.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide is sourced from PubChem (CID 55980085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).