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

C20H24N2O2S — CID 24816678

IUPAC1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
SMILESCOc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1
InChIInChI=1S/C20H24N2O2S/c1-24-18-11-9-16(10-12-18)21-17-6-5-13-22(14-17)20(23)15-25-19-7-3-2-4-8-19/h2-4,7-12,17,21H,5-6,13-15H2,1H3
InChIKeySJQGKOZUMJVDKR-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.89
Rot. Bonds6

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

1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 24816678) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID24816678
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
SMILESCOc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1
InChIInChI=1S/C20H24N2O2S/c1-24-18-11-9-16(10-12-18)21-17-6-5-13-22(14-17)20(23)15-25-19-7-3-2-4-8-19/h2-4,7-12,17,21H,5-6,13-15H2,1H3
InChIKeySJQGKOZUMJVDKR-UHFFFAOYSA-N
XLogP3.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylsulfanylethanone?
The IUPAC name of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone (CID 24816678) is 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone is COc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is SJQGKOZUMJVDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-24-18-11-9-16(10-12-18)21-17-6-5-13-22(14-17)20(23)15-25-19-7-3-2-4-8-19/h2-4,7-12,17,21H,5-6,13-15H2,1H3.
What are the key properties of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone?
1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 356.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 24816678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).