[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C20H25N3O3S — CID 24818884

IUPAC[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3cccnc3SC)C2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-25-17-9-8-14(12-18(17)26-2)22-15-6-5-11-23(13-15)20(24)16-7-4-10-21-19(16)27-3/h4,7-10,12,15,22H,5-6,11,13H2,1-3H3
InChIKeyQNBIAPDZRHWKQM-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.54
Rot. Bonds6

About [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 24818884) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID24818884
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3cccnc3SC)C2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-25-17-9-8-14(12-18(17)26-2)22-15-6-5-11-23(13-15)20(24)16-7-4-10-21-19(16)27-3/h4,7-10,12,15,22H,5-6,11,13H2,1-3H3
InChIKeyQNBIAPDZRHWKQM-UHFFFAOYSA-N
XLogP3.54
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 24818884) is [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is COc1ccc(NC2CCCN(C(=O)c3cccnc3SC)C2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is QNBIAPDZRHWKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-25-17-9-8-14(12-18(17)26-2)22-15-6-5-11-23(13-15)20(24)16-7-4-10-21-19(16)27-3/h4,7-10,12,15,22H,5-6,11,13H2,1-3H3.
What are the key properties of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 387.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 24818884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).