N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

C18H22N2O3S — CID 4686628

IUPACN-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)CCSCCc2ccccn2)cc1OC
InChIInChI=1S/C18H22N2O3S/c1-22-16-7-6-15(13-17(16)23-2)20-18(21)9-12-24-11-8-14-5-3-4-10-19-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21)
InChIKeySGUCNRNORZPZOC-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.40
Rot. Bonds9

About N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (PubChem CID 4686628) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
PubChem CID4686628
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)CCSCCc2ccccn2)cc1OC
InChIInChI=1S/C18H22N2O3S/c1-22-16-7-6-15(13-17(16)23-2)20-18(21)9-12-24-11-8-14-5-3-4-10-19-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21)
InChIKeySGUCNRNORZPZOC-UHFFFAOYSA-N
XLogP3.40
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.40
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-(3,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 2447227
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-pyridylthio)acetamide
CID 2824712
3-(6-tert-butylpyridin-3-yl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide
CID 10215323
N-(3-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 659569
N-(4-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 677656
N~2~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~2~-(methylsulfonyl)-N~1~-(2-pyridinylmethyl)glycinamide
CID 2194631
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2454553
N-(2,5-diethoxyphenyl)-2-[(2-pyridin-2-ylethyl)thio]acetamide
CID 3275371
N-(2,5-diethoxyphenyl)-3-[(2-pyridin-2-ylethyl)thio]propanamide
CID 4600210
N-(3,4-dimethoxyphenyl)-2-((6-(pyridin-2-yl)pyridazin-3-yl)thio)acetamide
CID 12006154
3-(3,4-dimethoxyphenyl)-2-((pyridin-2-ylmethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 16194710
3-(3,4-Dimethoxyphenyl)-2-(3-pyridylmethylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 16194761

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (CID 4686628) is N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is COc1ccc(NC(=O)CCSCCc2ccccn2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The InChIKey is SGUCNRNORZPZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-22-16-7-6-15(13-17(16)23-2)20-18(21)9-12-24-11-8-14-5-3-4-10-19-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide has a molecular weight of 346.45 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is sourced from PubChem (CID 4686628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).