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

C19H23N3O2S — CID 24793121

IUPAC1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCOc1ccc(NC2CCCN(C(=O)CSc3ccncc3)C2)cc1
InChIInChI=1S/C19H23N3O2S/c1-24-17-6-4-15(5-7-17)21-16-3-2-12-22(13-16)19(23)14-25-18-8-10-20-11-9-18/h4-11,16,21H,2-3,12-14H2,1H3
InChIKeyJVRQVQBYKGATHF-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.29
Rot. Bonds6

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

1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 24793121) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID24793121
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCOc1ccc(NC2CCCN(C(=O)CSc3ccncc3)C2)cc1
InChIInChI=1S/C19H23N3O2S/c1-24-17-6-4-15(5-7-17)21-16-3-2-12-22(13-16)19(23)14-25-18-8-10-20-11-9-18/h4-11,16,21H,2-3,12-14H2,1H3
InChIKeyJVRQVQBYKGATHF-UHFFFAOYSA-N
XLogP3.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 24793121) is 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone is COc1ccc(NC2CCCN(C(=O)CSc3ccncc3)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is JVRQVQBYKGATHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-24-17-6-4-15(5-7-17)21-16-3-2-12-22(13-16)19(23)14-25-18-8-10-20-11-9-18/h4-11,16,21H,2-3,12-14H2,1H3.
What are the key properties of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 357.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 24793121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).