2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one

C21H23NOS — CID 45487212

IUPAC2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(C2CCN(Cc3ccccc3)CC2)Sc2ccccc21
InChIInChI=1S/C21H23NOS/c23-19-14-21(24-20-9-5-4-8-18(19)20)17-10-12-22(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,21H,10-15H2
InChIKeyXWMHOCDNGHEUMF-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.65
Rot. Bonds3

About 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one

2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one (PubChem CID 45487212) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one
PubChem CID45487212
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC Name2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(C2CCN(Cc3ccccc3)CC2)Sc2ccccc21
InChIInChI=1S/C21H23NOS/c23-19-14-21(24-20-9-5-4-8-18(19)20)17-10-12-22(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,21H,10-15H2
InChIKeyXWMHOCDNGHEUMF-UHFFFAOYSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one (CID 45487212) is 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one is O=C1CC(C2CCN(Cc3ccccc3)CC2)Sc2ccccc21.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one?
The InChIKey is XWMHOCDNGHEUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS/c23-19-14-21(24-20-9-5-4-8-18(19)20)17-10-12-22(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,21H,10-15H2.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one?
2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one has a molecular weight of 337.49 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 45487212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).