1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine

C28H34N2S — CID 118714013

IUPAC1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine
SMILESC1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCCC2)C1
InChIInChI=1S/C28H34N2S/c1-3-9-23(10-4-1)21-24-13-18-29(19-14-24)20-15-27(30-16-7-2-8-17-30)26-22-31-28-12-6-5-11-25(26)28/h1,3-6,9-13,22,27H,2,7-8,14-21H2
InChIKeyPJXULSBRZWCAJP-UHFFFAOYSA-N
MW430.66 g/mol
LogP6.69
Rot. Bonds7

About 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine

1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine (PubChem CID 118714013) has the molecular formula C28H34N2S and a molecular weight of 430.66 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine
PubChem CID118714013
Molecular FormulaC28H34N2S
Molecular Weight430.66 g/mol
Exact Mass430.24
IUPAC Name1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine
SMILESC1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCCC2)C1
InChIInChI=1S/C28H34N2S/c1-3-9-23(10-4-1)21-24-13-18-29(19-14-24)20-15-27(30-16-7-2-8-17-30)26-22-31-28-12-6-5-11-25(26)28/h1,3-6,9-13,22,27H,2,7-8,14-21H2
InChIKeyPJXULSBRZWCAJP-UHFFFAOYSA-N
XLogP6.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine (CID 118714013) is 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine is C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCCC2)C1.
What is the InChIKey of 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine?
The InChIKey is PJXULSBRZWCAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2S/c1-3-9-23(10-4-1)21-24-13-18-29(19-14-24)20-15-27(30-16-7-2-8-17-30)26-22-31-28-12-6-5-11-25(26)28/h1,3-6,9-13,22,27H,2,7-8,14-21H2.
What are the key properties of 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine?
1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine has a molecular weight of 430.66 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-3-yl)-3-piperidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 118714013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).