1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone

C20H25N3O3S — CID 24793418

IUPAC1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCOc1ccc(NC2CCCN(C(=O)CSc3ccccn3)C2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-25-17-9-8-15(12-18(17)26-2)22-16-6-5-11-23(13-16)20(24)14-27-19-7-3-4-10-21-19/h3-4,7-10,12,16,22H,5-6,11,13-14H2,1-2H3
InChIKeyDWORHGMQLRGJAE-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.29
Rot. Bonds7

About 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone

1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 24793418) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID24793418
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCOc1ccc(NC2CCCN(C(=O)CSc3ccccn3)C2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-25-17-9-8-15(12-18(17)26-2)22-16-6-5-11-23(13-16)20(24)14-27-19-7-3-4-10-21-19/h3-4,7-10,12,16,22H,5-6,11,13-14H2,1-2H3
InChIKeyDWORHGMQLRGJAE-UHFFFAOYSA-N
XLogP3.29
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2839113
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-pyridylthio)acetamide
CID 2824712
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2960665
N-(3-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 659569
N-(4-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 677656
N-Benzo[1,3]dioxol-5-yl-2-(5-nitro-pyridin-2-ylsulfanyl)-acetamide
CID 1088770
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenoxyphenyl)acetamide
CID 2341783
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2454553
2-[Methanesulfonyl-(3-methoxy-phenyl)-amino]-N-[2-(pyridin-2-ylsulfanyl)-ethyl]-acetamide
CID 3144121
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 3144151
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 5252965
N-(3,4-dimethoxyphenyl)-2-((6-(pyridin-2-yl)pyridazin-3-yl)thio)acetamide
CID 12006154

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone (CID 24793418) is 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone is COc1ccc(NC2CCCN(C(=O)CSc3ccccn3)C2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is DWORHGMQLRGJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-25-17-9-8-15(12-18(17)26-2)22-16-6-5-11-23(13-16)20(24)14-27-19-7-3-4-10-21-19/h3-4,7-10,12,16,22H,5-6,11,13-14H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 387.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 24793418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).