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

C17H20N2O2S — CID 24816840

IUPAC[3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C17H20N2O2S/c1-21-15-8-6-13(7-9-15)18-14-4-2-10-19(12-14)17(20)16-5-3-11-22-16/h3,5-9,11,14,18H,2,4,10,12H2,1H3
InChIKeyKODHOANEQMHOCF-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.47
Rot. Bonds4

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

[3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 24816840) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID24816840
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name[3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C17H20N2O2S/c1-21-15-8-6-13(7-9-15)18-14-4-2-10-19(12-14)17(20)16-5-3-11-22-16/h3,5-9,11,14,18H,2,4,10,12H2,1H3
InChIKeyKODHOANEQMHOCF-UHFFFAOYSA-N
XLogP3.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.47
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 [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone (CID 24816840) is [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone is COc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1.
What is the InChIKey of [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KODHOANEQMHOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-15-8-6-13(7-9-15)18-14-4-2-10-19(12-14)17(20)16-5-3-11-22-16/h3,5-9,11,14,18H,2,4,10,12H2,1H3.
What are the key properties of [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone?
[3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 316.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyanilino)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 24816840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).